COL ICSD Collection Code 926 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (1.9/3) FORM Ti1.9 O3 = O3 Ti1.9 TITL High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition REF Acta Crystallographica B (24,1968-38,1982) ACBCA 33 (1977) 1342-1348 AUT Rice C E, Robinson˙W˙R CELL a=5.157(0) b=5.157(0) c=13.610(1) à=90.0 á=90.0 ç=120.0 V=313.5 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR29 ANX N11O18 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12c 0. 0. 0.34485(5) 0.95 O 1 0.000 18e 0.3133(4) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0065 0.0065 0.0005 0.0033 0.0000 0.0000 (6) (6) (1) (1) O 1 0.0076 0.0087 0.0007 0.0044 0.0004 0.0002 (10) (12) (1) (1) (1) (1) REM TEM 296 RVAL 0.027 COL ICSD Collection Code 927 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (1.9/3) FORM Ti1.904 O3 = O3 Ti1.904 TITL High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition REF Acta Crystallographica B (24,1968-38,1982) ACBCA 33 (1977) 1342-1348 AUT Rice C E, Robinson˙W˙R CELL a=5.157(0) b=5.157(0) c=13.631(1) à=90.0 á=90.0 ç=120.0 V=314.0 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR29 ANX N11O18 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12c 0. 0. 0.34499(6) 0.952 O 1 0.000 18e 0.3133(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0075 0.0075 0.0006 0.0037 0.0000 0.0000 (5) (5) (1) (0) O 1 0.0090 0.0099 0.0008 0.0049 0.0005 0.0002 (10) (14) (1) (1) (1) (1) REM TEM 390 RVAL 0.029 COL ICSD Collection Code 928 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (1.9/3) FORM Ti1.850 O3 = O3 Ti1.85 TITL High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition REF Acta Crystallographica B (24,1968-38,1982) ACBCA 33 (1977) 1342-1348 AUT Rice C E, Robinson˙W˙R CELL a=5.142(0) b=5.142(0) c=13.731(1) à=90.0 á=90.0 ç=120.0 V=314.4 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR29 ANX N11O18 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12c 0. 0. 0.34549(6) 0.925 O 1 0.000 18e 0.3127(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0086 0.0086 0.0006 0.0043 0.0000 0.0000 (6) (6) (1) (1) O 1 0.0107 0.0122 0.0012 0.0061 0.0004 0.0002 (12) (15) (1) (2) (2) (2) REM TEM 450 RVAL 0.032 COL ICSD Collection Code 929 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (1.9/3) FORM Ti1.860 O3 = O3 Ti1.86 TITL High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition REF Acta Crystallographica B (24,1968-38,1982) ACBCA 33 (1977) 1342-1348 AUT Rice C E, Robinson˙W˙R CELL a=5.135(1) b=5.135(1) c=13.783(2) à=90.0 á=90.0 ç=120.0 V=314.7 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR29 ANX N11O18 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12c 0. 0. 0.34595(6) 0.93 O 1 0.000 18e 0.3118(6) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0091 0.0091 0.0007 0.0046 0.0000 0.0000 (6) (6) (1) (1) O 1 0.0117 0.0133 0.0012 0.0066 0.0007 0.0003 (13) (17) (1) (2) (2) (2) REM TEM 490 RVAL 0.034 COL ICSD Collection Code 930 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (1.9/3) FORM Ti1.886 O3 = O3 Ti1.886 TITL High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition REF Acta Crystallographica B (24,1968-38,1982) ACBCA 33 (1977) 1342-1348 AUT Rice C E, Robinson˙W˙R CELL a=5.129(0) b=5.129(0) c=13.839(2) à=90.0 á=90.0 ç=120.0 V=315.2 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR29 ANX N11O18 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12c 0. 0. 0.34648(5) 0.943 O 1 0.000 18e 0.3110(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0104 0.0104 0.0008 0.0052 0.0000 0.0000 (6) (6) (1) (1) O 1 0.0118 0.0140 0.0012 0.0070 0.0008 0.0004 (11) (15) (1) (2) (2) (2) REM TEM 565 RVAL 0.031 COL ICSD Collection Code 931 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (1.9/3) FORM Ti1.904 O3 = O3 Ti1.904 TITL High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition REF Acta Crystallographica B (24,1968-38,1982) ACBCA 33 (1977) 1342-1348 AUT Rice C E, Robinson˙W˙R CELL a=5.126(0) b=5.126(0) c=13.878(2) à=90.0 á=90.0 ç=120.0 V=315.8 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR29 ANX N11O18 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12c 0. 0. 0.34674(5) 0.952 O 1 0.000 18e 0.3107(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0107 0.0107 0.0008 0.0054 0.0000 0.0000 (5) (5) (1) (0) O 1 0.0118 0.0140 0.0012 0.0070 0.0009 0.0004 (11) (14) (1) (1) (2) (2) REM TEM 621 RVAL 0.033 COL ICSD Collection Code 932 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (1.9/3) FORM Ti1.878 O3 = O3 Ti1.878 TITL High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition REF Acta Crystallographica B (24,1968-38,1982) ACBCA 33 (1977) 1342-1348 AUT Rice C E, Robinson˙W˙R CELL a=5.126(0) b=5.126(0) c=13.914(2) à=90.0 á=90.0 ç=120.0 V=316.6 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR29 ANX N11O18 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12c 0. 0. 0.34699(5) 0.939 O 1 0.000 18e 0.3111(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0120 0.0120 0.0010 0.0060 0.0000 0.0000 (5) (5) (1) (0) O 1 0.0132 0.0150 0.0014 0.0075 0.0007 0.0004 (11) (14) (1) (1) (2) (2) REM TEM 713 RVAL 0.033 COL ICSD Collection Code 933 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (1.9/3) FORM Ti1.870 O3 = O3 Ti1.87 TITL High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition REF Acta Crystallographica B (24,1968-38,1982) ACBCA 33 (1977) 1342-1348 AUT Rice C E, Robinson˙W˙R CELL a=5.125(0) b=5.125(0) c=13.957(2) à=90.0 á=90.0 ç=120.0 V=317.5 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR29 ANX N11O18 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12c 0. 0. 0.34754(6) 0.935 O 1 0.000 18e 0.3101(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0143 0.0143 0.0012 0.0071 0.0000 0.0000 (6) (6) (1) (1) O 1 0.0163 0.0190 0.0018 0.0095 0.0008 0.0004 (11) (15) (1) (2) (2) (2) REM TEM 868 RVAL 0.031 COL ICSD Collection Code 1462 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural changes in the solid solution (Ti1-x Vx)2 O3 as x varies from zero to one REF Journal of Solid State Chemistry JSSCB 21 (1977) 145-154 AUT Rice C E, Robinson˙W˙R CELL a=5.158(0) b=5.158(0) c=13.611(1) à=90.0 á=90.0 ç=120.0 V=313.6 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.34485(5) O 1 -2.000 18e 0.3133(4) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0065 0.0065 0.0005 0.0033 0.0000 0.0000 (6) (6) (1) (6) O 1 0.0076 0.0087 0.0007 0.0044 0.0002 0.0004 (10) (12) (1) (12) (1) (1) RVAL 0.027 COL ICSD Collection Code 6095 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL The Crystal Structure of Ti2 O3, A Semiconductor, and (Ti.900 V.100)2 O3, A Semimetal REF Journal of Solid State Chemistry JSSCB 9 (1974) 255-260 AUT Robinson W R CELL a=5.432(1) b=5.432(1) c=5.432(1) à=56.8(0) á=56.8(0) ç=56.8(0) V=104.9 Z=2 SGR R -3 c R (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR10 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 4c 0.34464(4) 0.34464(4) 0.34464(4) O 1 -2.000 6e 0.5624(2) -0.0624(2) 1/4 WYCK e c ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ti 1 0.0077 0.0077 0.0077 -0.0028 -0.0028 -0.0028 (1) (1) (1) (1) (1) (1) O 1 0.0090 0.0090 0.0066 -0.0003 -0.0047 -0.0047 (5) (5) (7) (5) (4) (4) RVAL 0.031 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 6098 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (4/7) FORM Ti4 O7 = O7 Ti4 TITL Crystal structure studies on the homologous series Tin O2n-1 Vn O2n-1 Tin-2 Cr2 O2n-1 REF Arkiv foer Kemi ARKEA 21 (1963) 413-426 AUT Andersson S, Jahnberg˙L CELL a=5.600 b=7.130 c=12.460 à=95.1 á=95.1 ç=108.8 V=465.4 Z=4 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP44 ANX N4O7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2i 0.214 0.143 0.071 Ti 2 0.000 2i 0.214 0.643 0.071 Ti 3 0.000 2i 0.643 0.429 0.214 Ti 4 0.000 2i 0.643 0.929 0.214 Ti 5 0.000 2i 0.357 0.071 0.286 Ti 6 0.000 2i 0.357 0.571 0.286 Ti 7 0.000 2i 0.786 0.357 0.429 Ti 8 0.000 2i 0.786 0.857 0.429 O 1 0.000 2i 0.083 0.361 0.028 O 2 0.000 2i 0.567 0.313 0.06 O 3 0.000 2i 0.861 0.972 0.083 O 4 0.000 2i 0.345 0.924 0.115 O 5 0.000 2i 0.512 0.647 0.171 O 6 0.000 2i 0.996 0.599 0.203 O 7 0.000 2i 0.226 0.29 0.242 O 8 0.000 2i 0.774 0.21 0.258 O 9 0.000 2i 0.004 0.901 0.297 O 10 0.000 2i 0.488 0.853 0.329 O 11 0.000 2i 0.655 0.576 0.385 O 12 0.000 2i 0.139 0.528 0.417 O 13 0.000 2i 0.433 0.187 0.44 O 14 0.000 2i 0.917 0.139 0.472 WYCK i22 REM B Data have been deduced from Ti5 O9, Entry 9038 TEST At least one temperature factor missing in the paper. (Code 53) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 9038 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (5/9) FORM Ti5 O9 = O9 Ti5 TITL Crystal structure studies on the homologous series Tin O2n-1 Vn O2n-1 Tin-2 Cr2 O2n-1 REF Arkiv foer Kemi ARKEA 21 (1963) 413-426 AUT Andersson S, Jahnberg˙L CELL a=5.600 b=7.120 c=8.870 à=97.6 á=112.3 ç=108.5 V=297.2 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP28 ANX N5O9 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2i 0.556 1/3 0.222 Ti 2 0.000 2i 0.556 5/6 0.222 Ti 3 0.000 2i 0.111 1/6 0.444 Ti 4 0.000 2i 0.111 2/3 0.444 Ti 5 0.000 1a 0. 0. 0. Ti 6 0.000 1c 0. 1/2 0. O 1 0.000 2i 0.658 0.834 0.018 O 2 0.000 2i 0.17 0.798 0.068 O 3 0.000 2i 0.386 0.538 0.154 O 4 0.000 2i 0.898 1/2 0.204 O 5 0.000 2i 0.213 1/6 0.24 O 6 0.000 2i 0.726 0.13 0.29 O 7 0.000 2i 0.941 0.871 0.376 O 8 0.000 2i 0.454 0.834 0.426 O 9 0.000 2i 0.719 0.538 0.487 WYCK i13 c a TEST At least one temperature factor missing in the paper. (Code 53) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 9039 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (6/11) FORM Ti6 O11 = O11 Ti6 TITL Crystal structure studies on the homologous series Tin O2n-1 Vn O2n-1 Tin-2 Cr2 O2n-1 REF Arkiv foer Kemi ARKEA 21 (1963) 413-426 AUT Andersson S, Jahnberg˙L CELL a=5.560 b=7.140 c=24.040 à=98.5 á=120.8 ç=108.5 V=718.8 Z=4 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP68 ANX N6O11 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2i 0.318 0.182 0.045 Ti 2 0.000 2i 0.318 0.682 0.045 Ti 3 0.000 2i 0.955 0.045 0.136 Ti 4 0.000 2i 0.955 0.545 0.136 Ti 5 0.000 2i 0.591 0.409 0.227 Ti 6 0.000 2i 0.591 0.909 0.227 Ti 7 0.000 2i 0.409 0.091 0.273 Ti 8 0.000 2i 0.409 0.591 0.273 Ti 9 0.000 2i 0.045 0.455 0.364 Ti 10 0.000 2i 0.045 0.955 0.364 Ti 11 0.000 2i 0.682 0.318 0.455 Ti 12 0.000 2i 0.682 0.818 0.455 O 1 0.000 2i 0.123 0.377 0.018 O 2 0.000 2i 0.654 0.346 0.038 O 3 0.000 2i 0.982 0.018 0.053 O 4 0.000 2i 0.513 0.987 0.073 O 5 0.000 2i 0.76 0.74 0.109 O 6 0.000 2i 0.29 0.71 0.129 O 7 0.000 2i 0.619 0.381 0.144 O 8 0.000 2i 0.149 0.351 0.164 O 9 0.000 2i 0.396 0.104 0.199 O 10 0.000 2i 0.927 0.073 0.22 O 11 0.000 2i 0.214 0.786 0.245 O 12 0.000 2i 0.786 0.714 0.255 O 13 0.000 2i 0.073 0.427 0.28 O 14 0.000 2i 0.604 0.396 0.301 O 15 0.000 2i 0.851 0.149 0.336 O 16 0.000 2i 0.381 0.119 0.356 O 17 0.000 2i 0.71 0.79 0.371 O 18 0.000 2i 0.24 0.76 0.391 O 19 0.000 2i 0.487 0.513 0.427 O 20 0.000 2i 0.018 0.482 0.447 O 21 0.000 2i 0.346 0.154 0.462 O 22 0.000 2i 0.877 0.123 0.482 WYCK i34 REM B Data have been deduced from Ti5 O9, Entry 9038 TEST At least one temperature factor missing in the paper. (Code 53) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 9040 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (7/13) FORM Ti7 O13 = O13 Ti7 TITL Crystal structure studies on the homologous series Tin O2n-1 Vn O2n-1 Tin-2 Cr2 O2n-1 REF Arkiv foer Kemi ARKEA 21 (1963) 413-426 AUT Andersson S, Jahnberg˙L CELL a=5.540 b=7.130 c=15.360 à=98.9 á=125.5 ç=108.5 V=420.9 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP40 ANX N7O13 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2i 0.692 0.385 0.154 Ti 2 0.000 2i 0.692 0.885 0.154 Ti 3 0.000 2i 0.385 0.269 0.308 Ti 4 0.000 2i 0.385 0.769 0.308 Ti 5 0.000 2i 0.077 0.154 0.462 Ti 6 0.000 2i 0.077 0.654 0.462 Ti 7 0.000 1a 0. 0. 0. Ti 8 0.000 1c 0. 1/2 0. O 1 0.000 2i 0.669 0.838 0.013 O 2 0.000 2i 0.212 0.812 0.047 O 3 0.000 2i 0.48 0.573 0.107 O 4 0.000 2i 0.024 0.547 0.141 O 5 0.000 2i 0.361 0.222 0.166 O 6 0.000 2i 0.904 0.196 0.201 O 7 0.000 2i 0.173 0.958 0.261 O 8 0.000 2i 0.716 0.932 0.295 O 9 0.000 2i 0.053 0.607 0.32 O 10 0.000 2i 0.596 0.581 0.355 O 11 0.000 2i 0.865 0.342 0.414 O 12 0.000 2i 0.408 0.316 0.449 O 13 0.000 2i 0.711 0.034 0.491 WYCK i19 c a REM B Data have been deduced from Ti5 O9, Entry 9038 TEST At least one temperature factor missing in the paper. (Code 53) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 9041 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (8/15) FORM Ti8 O15 = O15 Ti8 TITL Crystal structure studies on the homologous series Tin O2n-1 Vn O2n-1 Tin-2 Cr2 O2n-1 REF Arkiv foer Kemi ARKEA 21 (1963) 413-426 AUT Andersson S, Jahnberg˙L CELL a=5.570 b=7.100 c=37.460 à=97.2 á=128.8 ç=109.6 V=967.4 Z=4 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP92 ANX N8O15 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2i 0.367 0.2 0.033 Ti 2 0.000 2i 0.367 0.7 0.033 Ti 3 0.000 2i 0.1 0.1 0.1 Ti 4 0.000 2i 0.1 0.6 0.1 Ti 5 0.000 2i 5/6 0. 1/6 Ti 6 0.000 2i 5/6 1/2 1/6 Ti 7 0.000 2i 0.567 0.4 0.233 Ti 8 0.000 2i 0.567 0.9 0.233 Ti 9 0.000 2i 0.433 0.1 0.267 Ti 10 0.000 2i 0.433 0.6 0.267 Ti 11 0.000 2i 1/6 0. 1/3 Ti 12 0.000 2i 1/6 1/2 1/3 Ti 13 0.000 2i 0.9 0.4 0.4 Ti 14 0.000 2i 0.9 0.9 0.4 Ti 15 0.000 2i 0.633 0.3 0.467 Ti 16 0.000 2i 0.633 0.8 0.467 O 1 0.000 2i 0.142 0.384 0.013 O 2 0.000 2i 0.695 0.361 0.028 O 3 0.000 2i 0.039 0.039 0.039 O 4 0.000 2i 0.591 0.016 0.054 O 5 0.000 2i 0.876 0.784 0.08 O 6 0.000 2i 0.428 0.761 0.095 O 7 0.000 2i 0.772 0.439 0.105 O 8 0.000 2i 0.324 0.416 0.12 O 9 0.000 2i 0.609 0.184 0.146 O 10 0.000 2i 0.161 0.161 0.161 O 11 0.000 2i 0.505 0.839 0.172 O 12 0.000 2i 0.058 0.816 0.187 O 13 0.000 2i 0.342 0.584 0.213 O 14 0.000 2i 0.895 0.561 0.228 O 15 0.000 2i 0.209 0.284 0.246 O 16 0.000 2i 0.791 0.216 0.254 O 17 0.000 2i 0.105 0.939 0.272 O 18 0.000 2i 0.658 0.916 0.287 O 19 0.000 2i 0.942 0.684 0.313 O 20 0.000 2i 0.495 0.661 0.328 O 21 0.000 2i 0.839 0.339 0.339 O 22 0.000 2i 0.391 0.316 0.354 O 23 0.000 2i 0.676 0.084 0.38 O 24 0.000 2i 0.228 0.061 0.395 O 25 0.000 2i 0.572 0.739 0.405 O 26 0.000 2i 0.124 0.716 0.42 O 27 0.000 2i 0.409 0.484 0.446 O 28 0.000 2i 0.961 0.461 0.461 O 29 0.000 2i 0.305 0.139 0.472 O 30 0.000 2i 0.858 0.116 0.487 WYCK i46 REM B Data have been deduced from (Ti5 O9), Entry 9038 TEST At least one temperature factor missing in the paper. (Code 53) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 9042 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (9/17) FORM Ti9 O17 = O17 Ti9 TITL Crystal structure studies on the homologous series Tin O2n-1 Vn O2n-1 Tin-2 Cr2 O2n-1 REF Arkiv foer Kemi ARKEA 21 (1963) 413-426 AUT Andersson S, Jahnberg˙L CELL a=5.570 b=7.100 c=22.150 à=97.1 á=131.0 ç=109.8 V=543.3 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP52 ANX N9O17 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2i 0.765 0.412 0.118 Ti 2 0.000 2i 0.765 0.912 0.118 Ti 3 0.000 2i 0.529 0.324 0.235 Ti 4 0.000 2i 0.529 0.824 0.235 Ti 5 0.000 2i 0.294 0.235 0.353 Ti 6 0.000 2i 0.294 0.735 0.353 Ti 7 0.000 2i 0.059 0.147 0.471 Ti 8 0.000 2i 0.059 0.647 0.471 Ti 9 0.000 1a 0. 0. 0. Ti 10 0.000 1c 0. 1/2 0. O 1 0.000 2i 0.675 0.84 0.01 O 2 0.000 2i 0.234 0.82 0.036 O 3 0.000 2i 0.531 0.592 0.082 O 4 0.000 2i 0.09 0.572 0.108 O 5 0.000 2i 0.439 0.252 0.127 O 6 0.000 2i 0.999 0.232 0.154 O 7 0.000 2i 0.295 0.004 0.199 O 8 0.000 2i 0.855 0.984 0.226 O 9 0.000 2i 0.763 0.644 0.271 O 10 0.000 2i 0.204 0.663 0.245 O 11 0.000 2i 0.06 0.415 0.317 O 12 0.000 2i 0.619 0.396 0.343 O 13 0.000 2i 0.969 0.075 0.363 O 14 0.000 2i 0.528 0.055 0.389 O 15 0.000 2i 0.825 0.827 0.435 O 16 0.000 2i 0.384 0.807 0.461 O 17 0.000 2i 0.707 0.533 0.493 WYCK i25 c a REM B Data have been deduced from (Ti5 O9), Entry 9038 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 9646 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural Changes Associated with the Semiconductor-to-Metal Transition in Ti2 O3 REF Materials Research Bulletin MRBUA 11 (1976) 1355-1360 AUT Rice C E, Robinson˙W˙R CELL a=5.157(0) b=5.157(0) c=13.610(1) à=90.0 á=90.0 ç=120.0 V=313.5 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.34484(6) O 1 -2.000 18e 0.3133(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0021 0.0021 0.0001 0.0011 0.0000 0.0000 (4) (4) (1) (2) O 1 0.0040 0.0046 0.0002 0.0011 0.0001 0.0003 (10) (13) (1) (4) (1) (1) REM TEM 296 RVAL 0.031 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 9647 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural Changes Associated with the Semiconductor-to-Metal Transition in Ti2 O3 REF Materials Research Bulletin MRBUA 11 (1976) 1355-1360 AUT Rice C E, Robinson˙W˙R CELL a=5.126(0) b=5.126(0) c=13.878(2) à=90.0 á=90.0 ç=120.0 V=315.8 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.34672(5) O 1 -2.000 18e 0.3107(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0070 0.0070 0.0004 0.0017 0.0000 0.0000 (5) (5) (1) (1) O 1 0.0087 0.0105 0.0009 0.0026 0.0003 0.0006 (11) (15) (1) (4) (1) (2) REM TEM 621 RVAL 0.032 COL ICSD Collection Code 9648 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural Changes Associated with the Semiconductor-to-Metal Transition in Ti2 O3 REF Materials Research Bulletin MRBUA 11 (1976) 1355-1360 AUT Rice C E, Robinson˙W˙R CELL a=5.125(0) b=5.125(0) c=13.957(2) à=90.0 á=90.0 ç=120.0 V=317.5 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.34750(8) O 1 -2.000 18e 0.3105(7) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0113 0.0113 0.0008 0.0028 0.0000 0.0000 (7) (7) (1) (2) O 1 0.0148 0.0175 0.0017 0.0064 0.0003 0.0006 (15) (20) (2) (5) (1) (2) REM TEM 868 RVAL 0.038 COL ICSD Collection Code 9654 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural Changes Associated with the Semiconductor-to-Metal Transition in Ti2 O3 REF Materials Research Bulletin MRBUA 11 (1976) 1355-1360 AUT Rice C E, Robinson˙W˙R CELL a=5.157(0) b=5.157(0) c=13.631(1) à=90.0 á=90.0 ç=120.0 V=314.0 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.34498(6) O 1 -2.000 18e 0.3133(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0033 0.0033 0.0002 0.0008 0.0000 0.0000 (4) (4) (1) (1) O 1 0.0052 0.0054 0.0003 0.0014 0.0002 0.0004 (10) (14) (1) (4) (1) (2) REM TEM 390 RVAL 0.031 COL ICSD Collection Code 9655 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural Changes Associated with the Semiconductor-to-Metal Transition in Ti2 O3 REF Materials Research Bulletin MRBUA 11 (1976) 1355-1360 AUT Rice C E, Robinson˙W˙R CELL a=5.142(0) b=5.142(0) c=13.731(1) à=90.0 á=90.0 ç=120.0 V=314.4 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12e 0. 0. 0.34548(5) O 1 -2.000 18e 0.3126(5) 0. 1/4 WYCK e2 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0050 0.0050 0.0002 0.0013 0.0000 0.0000 (4) (4) (1) (1) O 1 0.0071 0.0080 0.0008 0.0020 0.0002 0.0003 (10) (13) (1) (4) (1) (2) REM TEM 450 RVAL 0.031 COL ICSD Collection Code 9656 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural Changes Associated with the Semiconductor-to-Metal Transition in Ti2 O3 REF Materials Research Bulletin MRBUA 11 (1976) 1355-1360 AUT Rice C E, Robinson˙W˙R CELL a=5.135(1) b=5.135(1) c=13.783(2) à=90.0 á=90.0 ç=120.0 V=314.7 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.34593(5) O 1 -2.000 18e 0.3116(4) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0053 0.0053 0.0003 0.0013 0.0000 0.0000 (4) (4) (1) (1) O 1 0.0075 0.0086 0.0007 0.0022 0.0002 0.0005 (9) (12) (1) (3) (1) (1) REM TEM 490 RVAL 0.030 COL ICSD Collection Code 9657 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural Chanqes Associated with the Semiconductor-to-Metal Transition in Ti2 O3 REF Materials Research Bulletin MRBUA 11 (1976) 1355-1360 AUT Rice C E, Robinson˙W˙R CELL a=5.129(0) b=5.129(0) c=13.839(1) à=90.0 á=90.0 ç=120.0 V=315.2 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.34647(7) O 1 -2.000 18e 0.3111(5) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0065 0.0065 0.0004 0.0016 0.0000 0.0000 (5) (5) (1) (1) O 1 0.0084 0.0101 0.0009 0.0025 0.0003 0.0005 (11) (15) (1) (4) (1) (2) REM TEM 565 RVAL 0.033 COL ICSD Collection Code 9658 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Structural Changes Associated with the Semiconductor-to-Metal Transition in Ti2 O3 REF Materials Research Bulletin MRBUA 11 (1976) 1355-1360 AUT Rice C E, Robinson˙W˙R CELL a=5.126(0) b=5.126(0) c=13.914(2) à=90.0 á=90.0 ç=120.0 V=316.6 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.34698(4) O 1 -2.000 18e 0.3113(4) 0. 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0091 0.0091 0.0071 0.0023 0.0000 0.0000 (4) (4) (5) (1) O 1 0.0108 0.0126 0.0013 0.0032 0.0003 0.0005 (9) (12) (1) (3) (1) (1) REM TEM 713 RVAL 0.029 COL ICSD Collection Code 10148 DATE Recorded Jan 1, 1980; updated Jul 5, 1985 NAME Heptaoxotetratitanate FORM Ti4 O7 = O7 Ti4 FORM (Ti0.9975 V0.0025)4 O7 TITL Structural aspects of the metal-insulator transition in (Ti0.9975 V0.0025)4 O7 REF Journal of Solid State Chemistry JSSCB 29 (1979) 47-62 AUT Hodeau J L, Marezio˙M CELL a=5.594(1) b=7.122(1) c=12.460(1) à=95.1(0) á=95.2(0) ç=108.8(0) V=464.5 Z=4 SGR A -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aA44 ANX A4X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.500 4i 0.21608(4) 0.15277(3) 0.06277(2) Ti 2 3.500 4i 0.21852(4) 0.65265(4) 0.06621(2) Ti 3 3.500 4i 0.68355(4) 0.44001(3) 0.20118(2) Ti 4 3.500 4i 0.68834(4) 0.94242(3) 0.20132(2) O 1 -2.000 4i 0.1077(2) 0.8629(2) 0.0152(1) O 2 -2.000 4i 0.5868(2) 0.7926(2) 0.0581(1) O 3 -2.000 4i 0.8560(2) 0.4963(2) 0.0814(1) O 4 -2.000 4i 0.3285(2) 0.4385(1) 0.1387(1) O 5 -2.000 4i 0.5261(2) 0.1449(1) 0.1639(1) O 6 -2.000 4i 0.0379(2) 0.0708(2) 0.1984(1) O 7 -2.000 4i 0.2950(2) 0.7902(1) 0.2237(1) WYCK i11 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0037 0.0021 0.0006 0.0010 0.0000 0.0001 (0) (0) (0) (0) (0) (0) Ti 2 0.0035 0.0021 0.0006 0.0009 0.0001 0.0001 (0) (0) (0) (0) (0) (0) Ti 3 0.0037 0.0020 0.0007 0.0010 0.0004 0.0002 (0) (0) (0) (0) (0) (0) Ti 4 0.0039 0.0022 0.0007 0.0012 0.0004 0.0003 (0) (0) (0) (0) (0) (0) O 1 0.0049 0.0024 0.0010 0.0015 -0.0001 0.0003 (2) (1) (0) (1) (1) (0) O 2 0.0043 0.0031 0.0009 0.0006 0.0006 0.0001 (2) (1) (0) (1) (1) (0) O 3 0.0049 0.0034 0.0008 0.0009 0.0006 0.0002 (2) (1) (0) (1) (1) (0) O 4 0.0044 0.0022 0.0008 0.0014 -0.0000 0.0001 (2) (1) (0) (1) (1) (0) O 5 0.0038 0.0023 0.0007 0.0012 0.0001 0.0002 (2) (1) (0) (1) (1) (0) O 6 0.0031 0.0034 0.0007 0.0008 0.0002 0.0005 (2) (1) (0) (1) (1) (0) O 7 0.0044 0.0022 0.0007 0.0010 0.0001 0.0001 (2) (1) (0) (1) (1) (0) RVAL 0.025 COL ICSD Collection Code 10149 DATE Recorded Jan 1, 1980; updated Jul 5, 1985 NAME Heptaoxotetratitanate FORM Ti4 O7 = O7 Ti4 FORM (Ti0.9975 V0.0025)4 O7 TITL Structural aspects of the metal-insulator transition in (Ti0.9975 V0.0025)4 O7 REF Journal of Solid State Chemistry JSSCB 29 (1979) 47-62 AUT Hodeau J L, Marezio˙M CELL a=5.594(1) b=7.130(1) c=12.484(1) à=95.0(0) á=95.4(0) ç=109.0(0) V=464.9 Z=4 SGR A -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aA44 ANX A4X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.500 4i 0.21736(9) 0.15555(7) 0.06404(3) Ti 2 3.500 4i 0.21720(8) 0.65514(7) 0.06595(3) Ti 3 3.500 4i 0.68133(8) 0.44247(7) 0.20064(4) Ti 4 3.500 4i 0.68747(8) 0.94245(7) 0.19977(4) O 1 -2.000 4i 0.1085(4) 0.8615(3) 0.0159(2) O 2 -2.000 4i 0.5862(4) 0.7938(3) 0.0569(2) O 3 -2.000 4i 0.8536(4) 0.4968(3) 0.0798(2) O 4 -2.000 4i 0.3238(4) 0.4397(3) 0.1396(2) O 5 -2.000 4i 0.5271(4) 0.1436(3) 0.1654(2) O 6 -2.000 4i 0.0398(4) 0.0708(3) 0.1978(2) O 7 -2.000 4i 0.2909(4) 0.7856(3) 0.2234(2) WYCK i11 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0046 0.0016 0.0006 0.0012 0.0006 0.0002 (2) (1) (0) (1) (0) (0) Ti 2 0.0039 0.0019 0.0004 0.0008 0.0002 0.0002 (2) (1) (0) (1) (0) (0) Ti 3 0.0034 0.0017 0.0009 0.0011 0.0008 0.0005 (2) (1) (0) (1) (0) (0) Ti 4 0.0044 0.0015 0.0005 0.0014 0.0003 0.0003 (2) (1) (0) (1) (0) (0) O 1 0.0045 0.0026 0.0012 0.0018 0.0000 0.0005 (4) (3) (1) (3) (2) (1) O 2 0.0031 0.0021 0.0011 0.0005 -0.0003 0.0003 (4) (3) (1) (3) (2) (1) O 3 0.0023 0.0031 0.0010 0.0001 0.0003 0.0002 (4) (3) (1) (3) (2) (1) O 4 0.0043 0.0015 0.0007 0.0009 0.0003 0.0005 (4) (3) (1) (3) (2) (1) O 5 0.0034 0.0023 0.0008 0.0006 -0.0004 0.0001 (4) (3) (1) (3) (2) (1) O 6 0.0024 0.0013 0.0008 0.0003 0.0002 0.0003 (4) (3) (1) (3) (2) (1) O 7 0.0034 0.0008 0.0007 -0.0002 -0.0001 0.0003 (4) (3) (1) (3) (2) (1) REM TEM 135 RVAL 0.031 COL ICSD Collection Code 10150 DATE Recorded Jan 1, 1980; updated Jul 5, 1985 NAME Heptaoxotetratitanate FORM Ti4 O7 = O7 Ti4 FORM (Ti0.9975 V0.0025)4 O7 TITL Structural aspects of the metal-insulator transition in (Ti0.9975 V0.0025)4 O7 REF Journal of Solid State Chemistry JSSCB 29 (1979) 47-62 AUT Hodeau J L, Marezio˙M CELL a=5.623(0) b=7.198(0) c=12.402(1) à=95.1(0) á=95.6(0) ç=109.7(0) V=466.6 Z=4 SGR A -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aA44 ANX A4X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.500 4i 0.23627(6) 0.16307(5) 0.06822(3) Ti 2 3.500 4i 0.21306(6) 0.67121(5) 0.06565(3) Ti 3 3.500 4i 0.66984(6) 0.43872(5) 0.19383(3) Ti 4 3.500 4i 0.70556(6) 0.94939(5) 0.20431(3) O 1 -2.000 4i 0.1079(3) 0.8615(2) 0.0168(1) O 2 -2.000 4i 0.5799(3) 0.7970(2) 0.0620(1) O 3 -2.000 4i 0.8570(3) 0.4966(2) 0.0744(1) O 4 -2.000 4i 0.3160(3) 0.4448(2) 0.1419(1) O 5 -2.000 4i 0.5278(3) 0.1364(2) 0.1688(1) O 6 -2.000 4i 0.0373(3) 0.0709(2) 0.1977(1) O 7 -2.000 4i 0.2846(3) 0.7796(2) 0.2226(1) WYCK i11 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0027 0.0013 0.0004 0.0007 0.0001 0.0000 (1) (1) (0) (1) (0) (0) Ti 2 0.0023 0.0014 0.0004 0.0005 0.0000 0.0001 (1) (1) (0) (1) (0) (0) Ti 3 0.0023 0.0014 0.0004 0.0006 0.0003 0.0001 (1) (1) (0) (1) (0) (0) Ti 4 0.0021 0.0014 0.0004 0.0005 0.0001 0.0001 (1) (1) (0) (1) (0) (0) O 1 0.0041 0.0018 0.0007 0.0012 0.0000 0.0000 (4) (2) (1) (2) (1) (1) O 2 0.0030 0.0021 0.0006 0.0006 0.0003 0.0000 (4) (2) (1) (2) (1) (1) O 3 0.0029 0.0019 0.0005 0.0005 0.0004 0.0000 (4) (2) (1) (2) (1) (1) O 4 0.0038 0.0018 0.0006 0.0012 0.0001 0.0000 (4) (2) (1) (2) (1) (1) O 5 0.0034 0.0016 0.0006 0.0008 0.0003 0.0001 (4) (2) (1) (2) (1) (1) O 6 0.0033 0.0022 0.0005 0.0008 0.0002 0.0002 (4) (2) (1) (2) (1) (1) O 7 0.0033 0.0016 0.0007 0.0008 0.0003 0.0001 (4) (2) (1) (2) (1) (1) REM TEM 100 RVAL 0.022 COL ICSD Collection Code 15327 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (1/1) FORM Ti O = O Ti TITL The ordered structure of Ti O REF Acta Crystallographica (1,1948-23,1967) ACCRA 23 (1967) 307-313 AUT Watanabe D, Castles˙J˙R, Jostsons˙A, Malin˙A˙S CELL a=5.855(3) b=9.340(5) c=4.142(2) à=90.0 á=90.0 ç=107.5(0) V=216.0 D=4.91 Z=10 SGR A 1 1 2/m (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mA20 ANX NO PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2c 1/2 0. 0. Ti 2 0.000 4i 0.164(5) 0.336(3) 0. Ti 3 0.000 4i 0.6666(5) 0.340(2) 0. O 1 0.000 4i 0.324(16) 0.181(9) 0. O 2 0.000 4i 0.819(16) 0.165(10) 0. O 3 0.000 2b 0. 1/2 0. WYCK i4 c b ITF Ti 1 B=0.37(5) ITF Ti 2 B=0.37(5) ITF Ti 3 B=0.37(5) ITF O 1 B=0.37(5) ITF O 2 B=0.37(5) ITF O 3 B=0.37(5) REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 15328 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide - high-pressure phase FORM Ti O2 = O2 Ti TITL The structure of Ti O2 II, a high-pressure phase of Ti O2 REF Acta Crystallographica (1,1948-23,1967) ACCRA 23 (1967) 334-336 AUT Simons P Y, Dachille˙F CELL a=4.515(6) b=5.497(5) c=4.939(5) à=90.0 á=90.0 ç=90.0 V=122.6 D=4.32 Z=4 SGR P b c n (60) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4c 0. 0.171(3) 1/4 O 1 -2.000 8d 0.286(10) 0.376(6) 0.412(6) WYCK d c REM XDP (X-ray diffraction from a powder) RVAL 0.061 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 15409 DATE Recorded Jan 1, 1980; updated Jun 5, 1985 NAME Titanium oxide FORM Ti O2 = O2 Ti TITL Atomabstaende und Bindungswinkel im Brookit, Ti O2 REF Acta Crystallographica (1,1948-23,1967) ACCRA 14 (1961) 214-216 REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 111 (1959) 401 AUT Baur W H CELL a=9.184 b=5.447 c=5.145 à=90.0 á=90.0 ç=90.0 V=257.4 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP24 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 8c 0.1290(4) 0.0972(8) 0.8629(8) O 1 -2.000 8c 0.0101(8) 0.1486(15) 0.1824(15) O 2 -2.000 8c 0.2304(8) 0.1130(15) 0.5371(15) WYCK c3 REM REF (refinement of earlier measured intensity data) REM B R-value for (h0l)-data RVAL 0.050 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 15894 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Trititanium pentaoxide FORM Ti3 O5 = O5 Ti3 TITL Note on the crystal structure of trititanium pentoxide REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1606-1607 AUT Asbrink S, Magneli˙A CELL a=9.757 b=3.802 c=9.452 à=90.0 á=93.1 ç=90.0 V=350.1 D=4.20 Z=4 SGR C 1 2/m 1 (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC32 ANX A3X5 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.330 4i 0.129 0. 0.043 Ti 2 3.330 4i 0.28 0. 0.268 Ti 3 3.330 4i 0.053 0. 0.366 O 1 -2.000 4i 0.187 0. 0.063 O 2 -2.000 4i 0.236 0. 0.239 O 3 -2.000 4i 0.095 0. 0.337 O 4 -2.000 4i 0.454 0. 0.161 O 5 -2.000 4i 0.371 0. 0.442 WYCK i8 TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) TEST Coordinates are those given in the paper but are obviously wrong. (Code 74) COL ICSD Collection Code 16297 DATE Recorded Jan 1, 1980 NAME Titanium oxide (4/7) FORM Ti4 O7 = O7 Ti4 TITL The Crystal Structure of Ti4 O7, a Member of the Homologous Series Tin O(2n-1) REF Journal of Solid State Chemistry JSSCB 3 (1971) 340-348 AUT Marezio M, Dernier˙P˙D CELL a=5.600(2) b=7.133(3) c=12.466(5) à=95.1(0) á=95.2(0) ç=108.7(0) V=466.1 D=4.32 Z=4 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP44 ANX A4X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.500 2i 0.2159(2) 0.1526(1) 0.0629(1) Ti 2 3.500 2i 0.2186(2) 0.6528(1) 0.0663(1) Ti 3 3.500 2i 0.2165(1) 0.6530(1) 0.5628(1) Ti 4 3.500 2i 0.2185(1) 0.1524(1) 0.5661(1) Ti 5 3.500 2i 0.6836(1) 0.4401(1) 0.2013(1) Ti 6 3.500 2i 0.6881(1) 0.9422(1) 0.2013(1) Ti 7 3.500 2i 0.6833(1) 0.9399(1) 0.7014(1) Ti 8 3.500 2i 0.6891(1) 0.4425(1) 0.7014(1) O 1 -2.000 2i 0.1042(6) 0.8637(5) 0.0180(3) O 2 -2.000 2i 0.5832(6) 0.7974(5) 0.0562(3) O 3 -2.000 2i 0.8473(6) 0.4930(5) 0.0778(3) O 4 -2.000 2i 0.3354(6) 0.4404(5) 0.1396(3) O 5 -2.000 2i 0.5314(6) 0.2467(5) 0.1666(3) O 6 -2.000 2i 0.0400(6) 0.0771(5) 0.1994(3) O 7 -2.000 2i 0.2964(6) 0.7949(5) 0.2258(3) O 8 -2.000 2i 0.2928(6) 0.2859(5) 0.7220(2) O 9 -2.000 2i 0.0350(5) 0.5630(5) 0.6969(3) O 10 -2.000 2i 0.5221(5) 0.6432(5) 0.6613(2) O 11 -2.000 2i 0.3209(6) 0.9367(5) 0.6377(3) O 12 -2.000 2i 0.8641(5) 0.9996(5) 0.5845(2) O 13 -2.000 2i 0.5907(6) 0.2867(6) 0.5595(3) O 14 -2.000 2i 0.1105(6) 0.3615(5) 0.5119(3) WYCK i22 ITF Ti 1 B=0.42(2) ITF Ti 2 B=0.42(2) ITF Ti 3 B=0.50(2) ITF Ti 4 B=0.45(2) ITF Ti 5 B=0.42(2) ITF Ti 6 B=0.42(2) ITF Ti 7 B=0.45(2) ITF Ti 8 B=0.51(2) ITF O 1 B=0.52(2) ITF O 2 B=0.48(2) ITF O 3 B=0.54(2) ITF O 4 B=0.52(2) ITF O 5 B=0.56(2) ITF O 6 B=0.54(2) ITF O 7 B=0.49(2) ITF O 8 B=0.49(2) ITF O 9 B=0.39(2) ITF O 10 B=0.41(2) ITF O 11 B=0.43(2) ITF O 12 B=0.54(2) ITF O 13 B=0.53(2) ITF O 14 B=0.58(2) RVAL 0.025 COL ICSD Collection Code 17009 DATE Recorded Jan 1, 1980; updated Apr 26, 1985 NAME Titanium oxide (6/1) FORM Ti6 O = O Ti6 TITL Interstitial Superlattice of = Ti6 O = and its Transformation REF Journal of the Physical Society of Japan JUPSA 21 (1966) 2096 AUT Yamaguchi S, Koiwa˙M, Hirabayashi˙M CELL a=5.140 b=5.140 c=9.480 à=90.0 á=90.0 ç=120.0 V=216.9 Z=2 SGR P 3 1 c (159) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hP14 ANX NO6 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 6c 1/3 0. 1/8 Ti 2 0.000 6c 2/3 0. 3/8 O 1 0.000 2b 1/3 2/3 0. WYCK c2 b TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 19016 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (4/7) FORM Ti4 O7 = O7 Ti4 TITL Structural aspect of the metal-insulator transition in Ti4 O7 REF Journal of Solid State Chemistry JSSCB 6 (1973) 213-221 AUT Marezio M, McWhan˙D˙B, Dernier˙P˙D, Remeika˙J˙P CELL a=5.593(1) b=7.125(1) c=12.456(3) à=95.0(0) á=95.2(0) ç=108.7(0) V=464.5 Z=4 SGR A -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aA44 ANX N4O7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 4* 0.21617(8) 0.15282(7) 0.0628(3) Ti 2 0.000 4* 0.21852(8) 0.65258(7) 0.066180(3) Ti 3 0.000 4* 0.68340(7) 0.44002(6) 0.20115(3) Ti 4 0.000 4* 0.68858(7) 0.94231(6) 0.20136(3) O 1 0.000 4* 0.1073(3) 0.8627(3) 0.0151(1) O 2 0.000 4* 0.5870(3) 0.7922(3) 0.0577(1) O 3 0.000 4* 0.8558(3) 0.4964(3) 0.0811(1) O 4 0.000 4* 0.3281(3) 0.4385(3) 0.1387(1) O 5 0.000 4* 0.5265(3) 0.1449(3) 0.1639(1) O 6 0.000 4* 0.0377(3) 0.0700(3) 0.1981(1) O 7 0.000 4* 0.2946(3) 0.7905(3) 0.2238(1) ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0042 0.0024 0.0008 0.0010 0.0003 0.0002 (1) (1) (0) (1) (0) (0) Ti 2 0.0040 0.0023 0.0007 0.0010 0.0003 0.0001 (1) (9) (0) (1) (0) (0) Ti 3 0.0042 0.0021 0.0008 0.0009 0.0006 0.0002 (1) (1) (0) (1) (0) (0) Ti 4 0.0043 0.0025 0.0009 0.0012 0.0005 0.0002 (1) (1) (0) (1) (0) (0) O 1 0.0050 0.0032 0.0011 0.0014 0.0002 0.0003 (4) (3) (1) (3) (2) (1) O 2 0.0047 0.0034 0.0009 0.0008 0.0005 0.0002 (4) (3) (1) (3) (1) (1) O 3 0.0055 0.0039 0.0009 0.0011 0.0010 0.0003 (4) (3) (1) (3) (2) (1) O 4 0.0053 0.0026 0.0008 0.0012 0.0002 0.0000 (4) (3) (1) (3) (2) (1) O 5 0.0047 0.0029 0.0009 0.0015 0.0002 0.0001 (4) (3) (1) (3) (1) (1) O 6 0.0037 0.0036 0.0087 0.0011 0.0004 0.0002 (4) (3) (8) (3) (1) (1) O 7 0.0046 0.0030 0.0008 0.0014 0.0001 0.0002 (4) (3) (1) (3) (1) (1) REM TEM 298 RVAL 0.023 COL ICSD Collection Code 19017 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (4/7) FORM Ti4 O7 = O7 Ti4 TITL Structural aspect of the metal-insulator transition in Ti4 O7 REF Journal of Solid State Chemistry JSSCB 6 (1973) 213-221 AUT Marezio M, McWhan˙D˙B, Dernier˙P˙D, Remeika˙J˙P CELL a=5.590(1) b=7.128(1) c=12.483(2) à=95.0(0) á=95.3(0) ç=108.9(0) V=464.9 Z=4 SGR A -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aA44 ANX N4O7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 4* 0.2173(2) 0.1560(2) 0.06404(9) Ti 2 0.000 4* 0.2172(2) 0.6549(2) 0.06596(9) Ti 3 0.000 4* 0.6816(2) 0.4424(2) 0.20048(9) Ti 4 0.000 4* 0.6875(2) 0.9425(2) 0.19988(9) O 1 0.000 4* 0.1077(7) 0.8618(6) 0.0156(3) O 2 0.000 4* 0.58711(8) 0.7925(6) 0.0567(3) O 3 0.000 4* 0.8538(7) 0.4967(6) 0.0800(3) O 4 0.000 4* 0.3233(7) 0.4400(6) 0.1395(3) O 5 0.000 4* 0.5280(7) 0.1425(6) 0.1659(3) O 6 0.000 4* 0.0388(7) 0.0691(6) 0.1972(3) O 7 0.000 4* 0.2925(7) 0.7854(6) 0.2234(3) ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0061 0.0028 0.0006 0.0021 0.0007 0.0003 (5) (3) (1) (3) (1) (1) Ti 2 0.0054 0.0028 0.0006 0.0010 0.0003 0.0003 (5) (3) (1) (3) (1) (1) Ti 3 0.0054 0.0025 0.0010 0.0009 0.0009 0.0005 (5) (4) (1) (3) (1) (1) Ti 4 0.0059 0.0025 0.0007 0.0017 0.0001 0.0002 (5) (4) (1) (3) (1) (1) O 1 0.0050 0.0053 0.0016 0.0017 0.0006 -0.0002 (12) (9) (3) (9) (5) (4) O 2 0.0076 0.0023 0.0015 0.0014 -0.0005 0.0002 (13) (8) (2) (8) (5) (3) O 3 0.0051 0.0037 0.0016 -0.0002 -0.0001 0.0003 (13) (9) (2) (9) (5) (4) O 4 0.0073 0.0039 0.0009 0.0001 -0.0005 0.0004 (14) (8) (3) (8) (5) (4) O 5 0.0037 0.0052 0.0013 0.0005 -0.0001 0.0006 (13) (9) (3) (9) (5) (4) O 6 0.0076 0.0037 0.0012 0.0020 0.0004 0.0001 (14) (8) (3) (8) (5) (4) O 7 0.0058 0.0033 0.0010 0.0016 -0.0001 -0.0003 (13) (8) (3) (8) (4) (4) REM TEM 140 RVAL 0.021 COL ICSD Collection Code 19018 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (4/7) FORM Ti4 O7 = O7 Ti4 TITL Structural aspect of the metal-insulator transition in Ti4 O7 REF Journal of Solid State Chemistry JSSCB 6 (1973) 213-221 AUT Marezio M, McWhan˙D˙B, Dernier˙P˙D, Remeika˙J˙P CELL a=5.590(10) b=7.131(1) c=12.487(2) à=95.0(0) á=95.3(0) ç=108.9(0) V=465.3 Z=4 SGR A -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aA44 ANX N4O7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 4* 0.2367(2) 0.1634(2) 0.06824(9) Ti 2 0.000 4* 0.2129(2) 0.6714(2) 0.06558(9) Ti 3 0.000 4* 0.6693(2) 0.4389(2) 0.19376(9) Ti 4 0.000 4* 0.7057(2) 0.9492(2) 0.20440(8) O 1 0.000 4* 0.1080(7) 0.8616(6) 0.0165(3) O 2 0.000 4* 0.5803(7) 0.7967(6) 0.0618(3) O 3 0.000 4* 0.8573(7) 0.4961(6) 0.0742(3) O 4 0.000 4* 0.3159(7) 0.4455(6) 0.1423(3) O 5 0.000 4* 0.5283(6) 0.1362(6) 0.1691(3) O 6 0.000 4* 0.0373(7) 0.0706(6) 0.1980(3) O 7 0.000 4* 0.2849(7) 0.7794(6) 0.2224(3) ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0038 0.0017 0.0004 0.0019 0.0004 0.0000 (5) (3) (1) (2) (1) (1) Ti 2 0.0035 0.0015 0.0005 0.0013 0.0003 -0.0001 (4) (3) (1) (3) (1) (1) Ti 3 0.0028 0.0016 0.0005 0.0009 0.0008 0.0003 (5) (3) (1) (3) (1) (1) Ti 4 0.0023 0.0018 0.0005 0.0012 0.0004 0.0002 (4) (3) (1) (2) (2) (1) O 1 0.0058 0.0020 0.0010 0.0014 0.0010 -0.0004 (13) (9) (3) (9) (4) (4) O 2 0.0044 0.0017 0.0013 0.0020 0.0009 -0.0003 (12) (8) (3) (8) (5) (4) O 3 0.0050 0.0035 0.0010 0.0018 0.0009 -0.0001 (12) (9) (2) (8) (5) (4) O 4 0.0070 0.0016 0.0006 0.0023 0.0005 -0.0004 (13) (8) (2) (8) (4) (4) O 5 0.0062 0.0018 0.0006 -0.0002 0.0006 -0.0003 (13) (9) (3) (9) (5) (4) O 6 0.0063 0.0039 0.0010 0.0018 0.0006 0.0002 (13) (9) (2) (9) (5) (4) O 7 0.0038 0.0034 0.0010 0.0007 0.0009 0.0008 (13) (9) (3) (9) (4) (4) REM TEM 120 RVAL 0.019 COL ICSD Collection Code 20040 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME TITANIUM OXIDE (2/1) FORM Ti2 O = O Ti2 TITL Neutrondiffraction investigation of phases in system titanium oxygen REF Doklady Akademii Nauk SSSR DANKA 191 (1970) 96-99 AUT Fykin L E, Vavilova˙V˙V, Kornilov˙I˙I, Ozerov˙R˙P, Solov'ev˙S˙P CELL a=2.960 b=2.960 c=4.830 à=90.0 á=90.0 ç=120.0 V=36.6 Z=1 SGR P -3 m 1 (164) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP3 ANX NO2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- O 1 0.000 1a 0. 0. 0. Ti 1 0.000 2d 1/3 2/3 0.266 WYCK d a REM NDP (neutron diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 20041 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME TITANIUM OXIDE (3/1) FORM Ti3 O = O Ti3 TITL Neutrondiffraction investigation of phases in system titanium oxygen REF Doklady Akademii Nauk SSSR DANKA 191 (1970) 96-99 AUT Fykin L E, Vavilova˙V˙V, Kornilov˙I˙I, Ozerov˙R˙P, Solov'ev˙S˙P CELL a=5.150 b=5.150 c=9.560 à=90.0 á=90.0 ç=120.0 V=219.6 Z=4 SGR P -3 1 c (163) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP16 ANX NO3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- O 1 0.000 2d 2/3 1/3 1/4 O 2 0.000 2a 0. 0. 1/4 Ti 1 0.000 12i 1/3 0. 0.118 WYCK i d a REM NDP (neutron diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 20042 DATE Recorded Jan 1, 1980 NAME TITANIUM OXIDE (6/1) FORM Ti6 O = O Ti6 TITL Neutrondiffraction investigation of phases in system titanium oxygen REF Doklady Akademii Nauk SSSR DANKA 191 (1970) 96-99 AUT Fykin L E, Vavilova˙V˙V, Kornilov˙I˙I, Ozerov˙R˙P, Solov'ev˙S˙P CELL a=5.130 b=5.130 c=9.480 à=90.0 á=90.0 ç=120.0 V=216.1 Z=2 SGR P -3 1 c (163) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP14 ANX A6X PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- O 1 -2.000 2a 0. 0. 0. Ti 1 0.333 12i 1/3 0. 1/8 WYCK i a REM NDP (neutron diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 23574 DATE Recorded Jan 1, 1980 NAME Titanium oxide (2/1) FORM Ti2 O = O Ti2 TITL Neutron Diffraction Investigation of Ordered Structures in the Titanium-Oxygen System REF Metallurgical Transactions MTGTB 1 (1970) 2569-2571 AUT Kornilov I I, Vavilova˙V˙V, Fykin˙L˙E, Ozerov˙R˙P, Solov'ev˙S˙P, Smirnov˙V˙P CELL a=2.960 b=2.960 c=4.830 à=90.0 á=90.0 ç=120.0 V=36.6 Z=1 SGR P -3 m 1 (164) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP3 ANX NO2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2d 1/3 2/3 0.266 O 1 0.000 1a 0. 0. 0. WYCK d a REM NDP (neutron diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 23575 DATE Recorded Jan 1, 1980 NAME Titanium oxide (3/1) FORM Ti3 O = O Ti3 TITL Neutron Diffraction Investigation of Ordered Structures in the Titanium-Oxygen System REF Metallurgical Transactions MTGTB 1 (1970) 2569-2571 AUT Kornilov I I, Vavilova˙V˙V, Fykin˙L˙E, Ozerov˙R˙P, Solov'ev˙S˙P, Smirnov˙V˙P CELL a=5.060 b=5.060 c=9.560 à=90.0 á=90.0 ç=120.0 V=212.0 Z=4 SGR P -3 1 c (163) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP16 ANX NO3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12i 1/3 0. 0.118 O 1 0.000 2a 0. 0. 1/4 O 2 0.000 2b 0. 0. 0. WYCK i b a REM NDP (neutron diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 23576 DATE Recorded Jan 1, 1980; updated May 21, 1984 NAME Titanium oxide (6/1) FORM Ti6 O = O Ti6 TITL Neutron Diffraction Investigation of Ordered Structures in the Titanium-Oxygen System REF Metallurgical Transactions MTGTB 1 (1970) 2569-2571 AUT Kornilov I I, Vavilova˙V˙V, Fykin˙L˙E, Ozerov˙R˙P, Solov'ev˙S˙P, Smirnov˙V˙P CELL a=5.060 b=5.060 c=9.480 à=90.0 á=90.0 ç=120.0 V=210.2 Z=2 SGR P -3 1 c (163) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP14 ANX NO6 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12i 1/3 0. 1/8 O 1 0.000 2a 0. 0. 0. WYCK i a REM NDP (neutron diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24069 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (1/.5) - delta FORM Ti O.5 = O.5 Ti TITL The Crystal Structure of the So-Called delta-Titanium Oxide and Its Structural Relation to the omega- Phases of Some Binary Alloy Systems of Titanium REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 13 (1959) 415-419 AUT Andersson S CELL a=4.991 b=4.991 c=2.879 à=90.0 á=90.0 ç=120.0 V=62.1 Z=3 SGR P 6/m m m (191) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP4 ANX N2O3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 1a 0. 0. 0. Ti 2 0.000 2d 1/3 2/3 1/2 O 1 0.000 3f 1/2 0. 0. 0.5 WYCK f d a ITF Ti 1 B=1.2 ITF Ti 2 B=1.2 ITF O 1 B=1.2 RVAL 0.070 COL ICSD Collection Code 24080 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (1/.325) FORM Ti O.325 = O.325 Ti TITL Disorder and Order in Solid Solutions of Oxygen in alpha-Titanium REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 16 (1962) 1245-1250 AUT Holmberg B CELL a=2.970 b=2.970 c=4.775 à=90.0 á=90.0 ç=120.0 V=36.5 Z=2 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP3 ANX NO2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2c 1/3 2/3 1/4 O 1 0.000 2a 0. 0. 0. 0.325 WYCK c a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24081 DATE Recorded Jan 1, 1980 NAME Titanium oxide (2/1) FORM Ti2 O = O Ti2 TITL Disorder and Order in Solid Solutions of Oxygen in alpha-Titanium REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 16 (1962) 1245-1250 AUT Holmberg B CELL a=2.959 b=2.959 c=4.845 à=90.0 á=90.0 ç=120.0 V=36.7 Z=1 SGR P -3 m 1 (164) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP3 ANX NO2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2d 1/3 2/3 0.263 O 1 0.000 1a 0. 0. 0. WYCK d a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24082 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium oxide (3/1) FORM Ti3 O = O Ti3 TITL Disorder and Order in Solid Solutions of Oxygen in alpha-Titanium REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 16 (1962) 1245-1250 AUT Holmberg B CELL a=5.141 b=5.141 c=9.533 à=90.0 á=90.0 ç=120.0 V=218.2 Z=4 SGR P -3 1 c (163) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP16 ANX NO3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 12i 1/3 0. 0.118 O 1 0.000 2a 0. 0. 1/4 O 2 0.000 2d 2/3 1/3 1/4 WYCK i d a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24286 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/.716) FORM (Ti O.716)3.76 = O2.6922 Ti3.76 TITL Phase Analysis Studies on the Titanium-Oxygen System REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=4.197 b=4.197 c=4.197 à=90.0 á=90.0 ç=90.0 V=73.9 D=5.01 Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF6 ANX A4X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 1.430 4a 0. 0. 0. 0.94 O 1 -2.000 4b 1/2 1/2 1/2 0.673 WYCK b a REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24287 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/.892) FORM (Ti O.892)3.53 = O3.1488 Ti3.53 TITL Phase Analysis Studies on the Titanium-Oxygen System REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=4.189 b=4.189 c=4.189 à=90.0 á=90.0 ç=90.0 V=73.5 D=4.96 Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A4X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 1.780 4a 0. 0. 0. 0.883 O 1 -2.000 4b 1/2 1/2 1/2 0.788 WYCK b a REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24288 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/.995) FORM (Ti O.995)3.42 = O3.4029 Ti3.42 TITL Phase Analysis Studies on the Titanium-Oxygen System REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=4.182 b=4.182 c=4.182 à=90.0 á=90.0 ç=90.0 V=73.2 D=4.95 Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 1.990 4a 0. 0. 0. 0.855 O 1 -2.000 4b 1/2 1/2 1/2 0.851 WYCK b a REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24289 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/1.116) FORM (Ti O1.116)3.26 = O3.6382 Ti3.26 TITL Phase Analysis Studies on the Titanium-Oxygen System REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=4.175 b=4.175 c=4.175 à=90.0 á=90.0 ç=90.0 V=72.8 D=4.89 Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.230 4a 0. 0. 0. 0.815 O 1 -2.000 4b 1/2 1/2 1/2 0.91 WYCK b a REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24290 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/1.195) FORM (Ti O1.195)3.15 = O3.7643 Ti3.15 TITL Phase Analysis Studies on the Titanium-Oxygen System REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=4.173 b=4.173 c=4.173 à=90.0 á=90.0 ç=90.0 V=72.6 D=4.83 Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.390 4a 0. 0. 0. 0.788 O 1 -2.000 4b 1/2 1/2 1/2 0.942 WYCK b a REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24291 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/1.250) FORM (Ti O1.250)3.07 = O3.8375 Ti3.07 TITL Phase Analysis Studies on the Titanium-Oxygen System REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=4.170 b=4.170 c=4.170 à=90.0 á=90.0 ç=90.0 V=72.5 D=4.77 Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.500 4a 0. 0. 0. 0.767 O 1 -2.000 4b 1/2 1/2 1/2 0.959 WYCK b a REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24292 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/1.49) FORM Ti O1.49 = O1.49 Ti TITL Phase Analysis Studies on the Titanium-Oxygen System REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=5.160 b=5.160 c=13.600 à=90.0 á=90.0 ç=120.0 V=313.6 Z=12 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.980 12c 0. 0. 1/6 O 1 -2.000 18z 1/3 0. 1/4 0.99 WYCK z c REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24293 DATE Recorded Jan 1, 1980; updated Aug 31, 1984 NAME Titanium oxide (1/1.51) FORM Ti O1.51 = O1.51 Ti TITL Phase Analysis Studies on the Titanium-Oxygen System REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=5.147 b=5.147 c=13.640 à=90.0 á=90.0 ç=120.0 V=312.9 Z=12 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.020 12c 0. 0. 1/6 O 1 -2.000 18e 1/3 0. 1/4 1.01 WYCK e c REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) TEST A site occupation is implausible or meaningless but agrees with the paper. (Code 54) COL ICSD Collection Code 25779 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Refinement of the Al2 O3-alpha, Ti2 O3, V2 O3 and Cr2 O3 structures REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 117 (1962) 235-237 AUT Newnham R E, de Haan˙Y˙M CELL a=5.149(1) b=5.149(1) c=13.642(5) à=90.0 á=90.0 ç=120.0 V=313.2 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 12c 0. 0. 0.3450(3) O 1 -2.000 18e 0.317(4) 0. 1/4 WYCK e c REM SFP (structure from projections) RVAL 0.090 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 26492 DATE Recorded Jan 1, 1980 NAME Trititanium pentaoxide FORM Ti3 O5 = O5 Ti3 FORM (Ti.97 Fe.03)3 O5 TITL Crystal Structure Studies on Trititanium Pentoxide, Ti3 O5 REF Acta Crystallographica (1,1948-23,1967) ACCRA 12 (1959) 575-581 AUT Asbrink S, Magneli˙A CELL a=9.752(1) b=3.802(1) c=9.442(1) à=90.0 á=91.9(0) ç=90.0 V=349.9 D=4.20 Z=4 SGR C 1 2/m 1 (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC32 ANX A3X5 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.333 4i 0.1280(4) 0. 0.0440(4) Ti 2 3.333 4i 0.7786(4) 0. 0.2669(4) Ti 3 3.333 4i 0.0538(4) 0. 0.3659(4) O 1 -2.000 4i 0.676(3) 0. 0.060(2) O 2 -2.000 4i 0.241(3) 0. 0.245(3) O 3 -2.000 4i 0.588(2) 0. 0.345(2) O 4 -2.000 4i 0.953(2) 0. 0.158(2) O 5 -2.000 4i 0.866(2) 0. 0.441(2) WYCK i8 ITF Ti 1 B=1.03 ITF Ti 2 B=1.03 ITF Ti 3 B=1.03 ITF O 1 B=1.28 ITF O 2 B=1.28 ITF O 3 B=1.28 ITF O 4 B=1.66 ITF O 5 B=1.93 REM B Trititanium pentoxide can be stabilzed at room temperature by small contents of iron. RVAL 0.088 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 28353 DATE Recorded Sep 24, 1986; updated Sep 24, 1986 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Magnetic and Crystal Structure of Titanium Sesquioxide REF Physical Review (1,1893-132,1963/141,1966-188,1969) PHRVA 130 (1963) 2230-2237 AUT Abrahams S C CELL a=5.433(1) b=5.433(1) c=5.433(1) à=56.6(0) á=56.6(0) ç=56.6(0) V=104.4 Z=2 SGR R -3 c R (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR10 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 4c 0.3450(2) 0.3450(2) 0.3450(2) O 1 -2.000 6e 0.5625(3) 0.9375(3) 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0120 0.0120 0.0006 0.0060 0.0000 0.0000 (12) (12) (1) (6) O 1 0.0054 0.0061 0.0010 0.0031 -0.0002 -0.0001 (8) (9) (1) (5) (1) (1) REM NDS (neutron diffraction from a single crystal) REM TEM 4.2 REM MAG (magnetic structure also determined) RVAL 0.110 COL ICSD Collection Code 28354 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Magnetic and Crystal Structure of Titanium Sesquioxide REF Physical Review (1,1893-132,1963/141,1966-188,1969) PHRVA 130 (1963) 2230-2237 AUT Abrahams S C CELL a=5.433(1) b=5.433(1) c=5.433(1) à=56.6(0) á=56.6(0) ç=56.6(0) V=104.4 D=4.61 Z=2 SGR R -3 c R (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR10 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 4c 0.3445(2) 0.3445(2) 0.3445(2) O 1 -2.000 6e 0.5585(26) 0.9415(26) 1/4 WYCK e c ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0037 0.0037 0.0002 0.0019 0.0000 0.0000 (5) (5) (1) (3) O 1 0.0104 0.0135 0.0003 0.0068 -0.0002 -0.0001 (28) (47) (2) (24) (4) (2) REM NDS (neutron diffraction from a single crystal) REM TEM 298 REM MAG (magnetic structure also determined) RVAL 0.100 COL ICSD Collection Code 28955 DATE Recorded Jan 1, 1980; updated May 16, 1984 NAME Titanium(II) oxide FORM (Ti O)3.38 = O3.38 Ti3.38 TITL Gitterkonstanten, Ausdehnungskoeffizienten, Dichten, Fehlordnung und Aufbau der Phase Titan(II)-Oxyd REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 305 (1960) 143-147 AUT Straumanis M E, Li˙H˙W CELL a=4.177(0) b=4.177(0) c=4.177(0) à=90.0 á=90.0 ç=90.0 V=72.9 D=4.92(0) Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.000 4a 0. 0. 0. 0.845 O 1 -2.000 4b 1/2 1/2 1/2 0.845 WYCK b a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28956 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/.86) FORM (Ti O.86)3.38 = O2.9068 Ti3.38 TITL Gitterkonstanten, Ausdehnungskoeffizienten, Dichten, Fehlordnung und Aufbau der Phase Titan(II)-Oxyd REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 305 (1960) 143-147 AUT Straumanis M E, Li˙H˙W CELL a=4.185(0) b=4.185(0) c=4.185(0) à=90.0 á=90.0 ç=90.0 V=73.3 D=5.00(0) Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF6 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 1.720 4a 0. 0. 0. 0.845 O 1 -2.000 4b 1/2 1/2 1/2 0.727 WYCK b a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 28957 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/.97) FORM (Ti O.97)3.43 = O3.3271 Ti3.43 TITL Gitterkonstanten, Ausdehnungskoeffizienten, Dichten, Fehlordnung und Aufbau der Phase Titan(II)-Oxyd REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 305 (1960) 143-147 AUT Straumanis M E, Li˙H˙W CELL a=4.178(0) b=4.178(0) c=4.178(0) à=90.0 á=90.0 ç=90.0 V=72.9 D=4.95(0) Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 1.940 4a 0. 0. 0. 0.855 O 1 -2.000 4b 1/2 1/2 1/2 0.827 WYCK b a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28958 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/1.06) FORM (Ti O1.06)3.32 = O3.5192 Ti3.32 TITL Gitterkonstanten, Ausdehnungskoeffizienten, Dichten, Fehlordnung und Aufbau der Phase Titan(II)-Oxyd REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 305 (1960) 143-147 AUT Straumanis M E, Li˙H˙W CELL a=4.173(0) b=4.173(0) c=4.173(0) à=90.0 á=90.0 ç=90.0 V=72.7 D=4.91(0) Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.120 4a 0. 0. 0. 0.827 O 1 -2.000 4b 1/2 1/2 1/2 0.877 WYCK b a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28959 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/1.15) FORM (Ti O1.15)3.19 = O3.6685 Ti3.19 TITL Gitterkonstanten, Ausdehnungskoeffizienten, Dichten, Fehlordnung und Aufbau der Phase Titan(II)-Oxyd REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 305 (1960) 143-147 AUT Straumanis M E, Li˙H˙W CELL a=4.169(0) b=4.169(0) c=4.169(0) à=90.0 á=90.0 ç=90.0 V=72.5 D=4.85(0) Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.300 4a 0. 0. 0. 0.798 O 1 -2.000 4b 1/2 1/2 1/2 0.92 WYCK b a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28960 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/1.20) FORM (Ti O1.20)3.12 = O3.744 Ti3.12 TITL Gitterkonstanten, Ausdehnungskoeffizienten, Dichten, Fehlordnung und Aufbau der Phase Titan(II)-Oxyd REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 305 (1960) 143-147 AUT Straumanis M E, Li˙H˙W CELL a=4.166(0) b=4.166(0) c=4.166(0) à=90.0 á=90.0 ç=90.0 V=72.3 D=4.80(0) Z=1 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.400 4a 0. 0. 0. 0.78 O 1 -2.000 4b 1/2 1/2 1/2 0.937 WYCK b a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 29246 DATE Recorded Jan 1, 1980 NAME Titanium oxide (1/.997) FORM Ti O.997 = O.997 Ti TITL Vacancy - Strain Coupling in Ordered Ti O REF Acta Crystallographica A (24,1968-38,1982) ACACB 34 (1978) 556-561 AUT Terauchi H, Cohen˙J˙B, Reed˙T˙B CELL a=9.340(5) b=5.860(4) c=4.141(1) à=90.0 á=90.0 ç=107.6(0) V=216.1 Z=10 SGR B 1 1 2/m (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mB20 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.000 2a 0. 0. 0. 0.284(20) Ti 2 2.000 2c 0. 1/2 0. 0.941(10) Ti 3 2.000 4i 0.3360(7) 0.1620(13) 0. 0.952(10) Ti 4 2.000 4i 0.3396(6) 0.6670(14) 0. 0.958(8) O 1 -2.000 2b 0. 0. 1/2 0.462(35) O 2 -2.000 2d 0. 1/2 1/2 0.782(11) O 3 -2.000 4i 0.1765(24) 0.3244(47) 0. 0.945(12) O 4 -2.000 4i 0.1642(24) 0.8056(44) 0. 0.948(10) WYCK i4 d c b a ITF Ti 1 B=2.756(20) ITF Ti 2 B=1.12(1) ITF Ti 3 B=0.925(10) ITF Ti 4 B=0.852(8) ITF O 1 B=1.206(35) ITF O 2 B=1.906(11) ITF O 3 B=1.152(12) ITF O 4 B=1.214(10) RVAL 0.104 COL ICSD Collection Code 29286 DATE Recorded Jan 1, 1980 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Neutron-diffraction Study of Ti2 O3 REF Journal of Physics and Chemistry of Solids JPCSA 13 (1960) 166-167 AUT Shirane G, Pickart˙S˙J, Newnham˙R CELL a=5.430 b=5.430 c=5.430 à=56.6 á=56.6 ç=56.6 V=104.3 Z=2 SGR R -3 c R (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR10 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 4c 0.345 0.345 0.345 O 1 -2.000 6e 0.565 -0.065 1/4 WYCK e c REM NDP (neutron diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31399 DATE Recorded Jan 1, 1980; updated May 31, 1985 NAME Titanium oxide (10/18) FORM Ti10 O18 = O18 Ti10 TITL Phase transitions in Ti5 O9 single crystals: Electrical conductivity, magnetic susceptibility, specific heat, electron paramagnetic resonance, and structural aspects REF Physical Review, Serie 3. B - Solid State (1,1970-17,1977) PLRBA 16 (1977) 2811-2821 AUT Marezio M, Tranqui˙D, Lakkis˙S, Schlenker˙C CELL a=5.570 b=7.115 c=8.865 à=97.6 á=112.4 ç=108.5 V=294.9 Z=1 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP28 ANX A5X9 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.600 1c 0. 1/2 0. Ti 2 3.600 1a 0. 0. 0. Ti 3 3.600 2i 0.55356(5) 0.84393(4) 0.20636(3) Ti 4 3.600 2i 0.55221(5) 0.34428(4) 0.20515(3) Ti 5 3.600 2i 0.14036(5) 0.17351(4) 0.42133(3) Ti 6 3.600 2i 0.14791(5) 0.67537(4) 0.42386(3) O 1 -2.000 2i 0.6464(2) 0.8519(1) 0.0207(1) O 2 -2.000 2i 0.1628(2) 0.8022(1) 0.0805(1) O 3 -2.000 2i 0.3952(2) 0.5382(1) 0.1351(1) O 4 -2.000 2i 0.9218(2) 0.4888(1) 0.2034(1) O 5 -2.000 2i 0.2177(2) 0.1918(1) 0.2381(1) O 6 -2.000 2i 0.7314(2) 0.1534(1) 0.3240(1) O 7 -2.000 2i 0.9525(2) 0.8673(1) 0.3674(1) O 8 -2.000 2i 0.4906(2) 0.8051(1) 0.4195(1) O 9 -2.000 2i 0.7697(2) 0.5306(1) 0.4850(1) WYCK i13 c a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0072 0.0032 0.0027 0.0021 0.0016 0.0008 (1) (0) (0) (0) (0) (0) Ti 2 0.0062 0.0030 0.0022 0.0019 0.0015 0.0008 (1) (0) (0) (0) (0) (0) Ti 3 0.0061 0.0029 0.0020 0.0018 0.0014 0.0007 (1) (0) (0) (0) (0) (0) Ti 4 0.0060 0.0029 0.0021 0.0017 0.0013 0.0006 (1) (0) (0) (0) (0) (0) Ti 5 0.0064 0.0027 0.0020 0.0019 0.0017 0.0008 (1) (0) (0) (0) (0) (0) Ti 6 0.0059 0.0028 0.0023 0.0019 0.0015 0.0009 (1) (0) (0) (0) (0) (0) O 1 0.0076 0.0040 0.0026 0.0018 0.0024 0.0009 (2) (1) (1) (1) (1) (1) O 2 0.0066 0.0029 0.0031 0.0021 0.0015 0.0010 (2) (1) (1) (1) (1) (1) O 3 0.0060 0.0028 0.0027 0.0021 0.0013 0.0009 (2) (1) (1) (1) (1) (1) O 4 0.0066 0.0036 0.0019 0.0012 0.0015 0.0005 (2) (1) (1) (1) (1) (1) O 5 0.0086 0.0041 0.0022 0.0023 0.0023 0.0010 (2) (1) (1) (1) (1) (1) O 6 0.0061 0.0028 0.0022 0.0017 0.0013 0.0008 (2) (1) (1) (1) (1) (1) O 7 0.0058 0.0029 0.0020 0.0018 0.0013 0.0007 (2) (1) (1) (1) (1) (1) O 8 0.0058 0.0039 0.0021 0.0019 0.0015 0.0010 (2) (1) (1) (1) (1) (1) O 9 0.0064 0.0027 0.0019 0.0016 0.0012 0.0006 (2) (1) (1) (1) (1) (1) REM TEM 298 REM M Gitterkonstanten nicht exakt angegeben, nur aus Zeichnung zu entnehmen; Multiplikator bei Temperaturfaktoren nicht angegeben RVAL 0.022 COL ICSD Collection Code 31400 DATE Recorded Jan 1, 1980; updated May 31, 1985 NAME Titanium oxide (10/18) FORM Ti10 O18 = O18 Ti10 TITL Phase transitions in Ti5 O9 single crystals: Electrical conductivity, magnetic susceptibility, specific heat, electron paramagnetic resonance, and structural aspects REF Physical Review, Serie 3. B - Solid State (1,1970-17,1977) PLRBA 16 (1977) 2811-2821 AUT Marezio M, Tranqui˙D, Lakkis˙S, Schlenker˙C CELL a=5.564 b=7.120 c=8.863 à=97.6 á=112.3 ç=108.6 V=294.7 Z=1 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP28 ANX A5X9 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.600 1c 0. 1/2 0. Ti 2 3.600 1a 0. 0. 0. Ti 3 3.600 2i 0.55449(7) 0.84526(6) 0.20750(4) Ti 4 3.600 2i 0.54956(7) 0.34347(3) 0.20442(4) Ti 5 3.600 2i 0.13884(7) 0.17413(5) 0.42183(4) Ti 6 3.600 2i 0.14689(7) 0.67483(5) 0.42325(4) O 1 -2.000 2i 0.6445(3) 0.8519(2) 0.0207(2) O 2 -2.000 2i 0.1621(2) 0.8016(2) 0.0801(1) O 3 -2.000 2i 0.3948(2) 0.5379(2) 0.1346(1) O 4 -2.000 2i 0.9212(2) 0.4884(2) 0.2026(1) O 5 -2.000 2i 0.2166(3) 0.1923(2) 0.2381(1) O 6 -2.000 2i 0.7289(2) 0.1535(2) 0.3237(1) O 7 -2.000 2i 0.9529(2) 0.8667(2) 0.3676(1) O 8 -2.000 2i 0.4905(2) 0.8051(2) 0.4190(1) O 9 -2.000 2i 0.7678(2) 0.5287(2) 0.4571(1) WYCK i13 c a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0065 0.0031 0.0022 0.0029 0.0019 0.0014 (1) (1) (0) (1) (1) (0) Ti 2 0.0042 0.0021 0.0012 0.0016 0.0009 0.0007 (1) (1) (0) (1) (0) (0) Ti 3 0.0048 0.0020 0.0012 0.0016 0.0012 0.0007 (1) (0) (0) (0) (0) (0) Ti 4 0.0038 0.0020 0.0011 0.0012 0.0006 0.0005 (1) (0) (0) (0) (0) (0) Ti 5 0.0052 0.0020 0.0015 0.0017 0.0013 0.0009 (1) (0) (0) (0) (0) (0) Ti 6 0.0042 0.0018 0.0012 0.0010 0.0004 0.0005 (1) (1) (0) (0) (0) (0) O 1 0.0057 0.0027 0.0018 0.0016 0.0015 0.0010 (3) (2) (1) (2) (1) (1) O 2 0.0051 0.0019 0.0017 0.0014 0.0010 0.0007 (3) (1) (1) (2) (1) (1) O 3 0.0046 0.0022 0.0016 0.0017 0.0010 0.0008 (3) (1) (1) (2) (1) (1) O 4 0.0047 0.0023 0.0013 0.0010 0.0010 0.0005 (3) (2) (1) (2) (1) (1) O 5 0.0058 0.0031 0.0012 0.0015 0.0010 0.0007 (3) (2) (1) (2) (1) (1) O 6 0.0047 0.0025 0.0015 0.0015 0.0010 0.0009 (3) (2) (1) (2) (2) (1) O 7 0.0044 0.0023 0.0013 0.0013 0.0010 0.0007 (3) (2) (1) (2) (1) (1) O 8 0.0039 0.0024 0.0013 0.0011 0.0008 0.0008 (3) (2) (1) (2) (1) (1) O 9 0.0049 0.0022 0.0013 0.0016 0.0008 0.0007 (3) (1) (1) (2) (1) (1) REM TEM 135 REM M Gitterkonstanten nicht exakt angegeben, nur aus Zeichnung zu entnehmen; Multiplikator bei Temperaturfaktoren nicht angegeben RVAL 0.027 COL ICSD Collection Code 31401 DATE Recorded Jan 1, 1980; updated May 31, 1985 NAME Titanium oxide (10/18) FORM Ti10 O18 = O18 Ti10 TITL Phase transitions in Ti5 O9 single crystals: Electrical conductivity, magnetic susceptibility, specific heat, electron paramagnetic resonance, and structural aspects REF Physical Review, Serie 3. B - Solid State (1,1970-17,1977) PLRBA 16 (1977) 2811-2821 AUT Marezio M, Tranqui˙D, Lakkis˙S, Schlenker˙C CELL a=5.565 b=7.120 c=8.875 à=97.6 á=112.4 ç=108.6 V=295.0 Z=1 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP28 ANX A5X9 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.600 1c 0. 1/2 0. Ti 2 3.600 1a 0. 0. 0. Ti 3 3.600 2i 0.55517(6) 0.84526(5) 0.20716(4) Ti 4 3.600 2i 0.54976(6) 0.34349(5) 0.20500(4) Ti 5 3.600 2i 0.13774(6) 0.17409(5) 0.42116(4) Ti 6 3.600 2i 0.14700(6) 0.67447(5) 0.42233(4) O 1 -2.000 2i 0.6451(2) 0.8517(2) 0.0210(1) O 2 -2.000 2i 0.1613(2) 0.8016(2) 0.0796(1) O 3 -2.000 2i 0.3940(2) 0.5369(2) 0.1345(1) O 4 -2.000 2i 0.9217(2) 0.4882(2) 0.2023(1) O 5 -2.000 2i 0.2161(2) 0.1918(2) 0.2377(1) O 6 -2.000 2i 0.7281(2) 0.1540(2) 0.3238(1) O 7 -2.000 2i 0.9538(2) 0.8660(2) 0.3686(1) O 8 -2.000 2i 0.4905(2) 0.8047(1) 0.4186(1) O 9 -2.000 2i 0.7678(2) 0.5283(2) 0.4575(1) WYCK i13 c a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0091 0.0036 0.0018 0.0042 0.0019 0.0012 (1) (1) (0) (1) (1) (0) Ti 2 0.0048 0.0018 0.0011 0.0014 0.0008 0.0005 (1) (1) (0) (0) (0) (0) Ti 3 0.0067 0.0019 0.0015 0.0019 0.0017 0.0007 (1) (0) (0) (0) (0) (0) Ti 4 0.0043 0.0021 0.0013 0.0015 0.0008 0.0006 (1) (0) (0) (0) (0) (0) Ti 5 0.0060 0.0018 0.0015 0.0016 0.0014 0.0007 (1) (0) (0) (0) (0) (0) Ti 6 0.0049 0.0018 0.0015 0.0012 0.0004 0.0005 (1) (0) (0) (0) (0) (0) O 1 0.0060 0.0027 0.0022 0.0016 0.0015 0.0010 (3) (2) (1) (2) (1) (1) O 2 0.0050 0.0019 0.0019 0.0012 0.0010 0.0005 (3) (1) (1) (1) (1) (1) O 3 0.0049 0.0021 0.0017 0.0015 0.0009 0.0008 (2) (1) (1) (1) (1) (1) O 4 0.0058 0.0022 0.0013 0.0012 0.0008 0.0004 (3) (1) (1) (2) (1) (1) O 5 0.0059 0.0028 0.0016 0.0017 0.0014 0.0008 (3) (1) (1) (2) (1) (1) O 6 0.0051 0.0024 0.0014 0.0012 0.0010 0.0005 (2) (1) (1) (2) (1) (1) O 7 0.0048 0.0025 0.0014 0.0011 0.0010 0.0006 (2) (1) (1) (2) (1) (1) O 8 0.0048 0.0025 0.0014 0.0012 0.0010 0.0006 (2) (1) (1) (2) (1) (1) O 9 0.0055 0.0023 0.0015 0.0015 0.0007 0.0006 (3) (1) (1) (2) (1) (1) REM TEM 115 REM M Gitterkonstanten nicht exakt angegeben, nur aus Zeichnung zu entnehmen; Multiplikator bei Temperaturfaktoren nicht angegeben RVAL 0.025 COL ICSD Collection Code 33640 DATE Recorded Nov 5, 1984; updated Nov 6, 1984 NAME Titanium(III) oxide FORM Ti2 O3 = O3 Ti2 TITL Untersuchungen ueber die Kristallstruktur von Sesquioxyden und Verbindungen ABO3 REF Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk-Naturvidenskapelig Klasse SUNVA 1928 (1928) 1-165 AUT Zachariasen W H CELL a=5.420(10) b=5.420(10) c=5.420(10) à=56.8(0) á=56.8(0) ç=56.8(0) V=104.3 Z=2 SGR R -3 c R (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR10 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.000 4c 0.10(1) 0.10(1) 0.10(1) O 1 -2.000 6e -0.3 0.8 1/4 WYCK e c REM XDP (X-ray diffraction from a powder) REM B Free O-Parameter 0.30 given by the author probably wrong; changed to -0.30 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) TEST The coordinates given in the paper contain an error. The values in the database have been corrected. (Code 75) COL ICSD Collection Code 35121 DATE Recorded Dec 31, 1982 NAME TITANIUM OXIDE (6/11) FORM Ti6 O11 = O11 Ti6 TITL Structural chemistry of the Magneli phases Tin O(2n-1), 4<=n<=9 REF Journal of Solid State Chemistry JSSCB 44 (1982) 273-281 AUT le Page Y, Strobel˙P CELL a=5.552(1) b=7.126(1) c=32.233(6) à=66.9(0) á=57.1(0) ç=108.5(0) V=716.0 Z=4 SGR I -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aI68 ANX N6O11 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 4i 0.01694(18) 0.01249(13) 0.04189(3) Ti 2 0.000 4i 0.04804(17) 0.04599(12) 0.12796(3) Ti 3 0.000 4i 0.08925(17) 0.03991(12) 0.21912(3) Ti 4 0.000 4i 0.01538(19) 0.51222(13) 0.04304(3) Ti 5 0.000 4i 0.04278(17) 0.53903(12) 0.12984(3) Ti 6 0.000 4i 0.09235(17) 0.54489(12) 0.21673(3) O 1 0.000 4i -0.0195(7) 0.6931(5) 0.07571(12) O 2 0.000 4i -0.0770(7) 0.6704(5) 0.17792(11) O 3 0.000 4i 0.0336(7) 0.3219(5) 0.01279(12) O 4 0.000 4i 0.0583(7) 0.3383(5) 0.10073(12) O 5 0.000 4i 0.0325(7) 0.3150(5) 0.19623(11) O 6 0.000 4i 0.6036(7) 0.8195(5) 0.05449(12) O 7 0.000 4i 0.6344(7) 0.8401(5) 0.14142(12) O 8 0.000 4i 0.6231(7) 0.8426(5) 0.23277(11) O 9 0.000 4i 0.4055(7) 0.1862(5) 0.03826(11) O 10 0.000 4i 0.4127(7) 0.1885(5) 0.12846(11) O 11 0.000 4i 0.4436(7) 0.1793(5) 0.21666(11) WYCK i17 ITF Ti 1 B=0.43(2) ITF Ti 2 B=0.42(2) ITF Ti 3 B=0.39(2) ITF Ti 4 B=0.51(2) ITF Ti 5 B=0.41(2) ITF Ti 6 B=0.38(2) ITF O 1 B=0.51(2) ITF O 2 B=0.45(2) ITF O 3 B=0.49(2) ITF O 4 B=0.51(2) ITF O 5 B=0.44(2) ITF O 6 B=0.57(2) ITF O 7 B=0.55(2) ITF O 8 B=0.43(2) ITF O 9 B=0.52(2) ITF O 10 B=0.47(2) ITF O 11 B=0.45(2) RVAL 0.039 COL ICSD Collection Code 35122 DATE Recorded Dec 31, 1982 NAME TITANIUM OXIDE (7/13) FORM Ti7 O13 = O13 Ti7 TITL Structural chemistry of the Magneli phases Tin O(2n-1), 4<=n<=9 REF Journal of Solid State Chemistry JSSCB 44 (1982) 273-281 AUT le Page Y, Strobel˙P CELL a=5.537(1) b=7.132(1) c=38.151(8) à=66.7(0) á=57.1(0) ç=108.5(0) V=841.4 Z=4 SGR I -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aI80 ANX N7O13 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2a 0. 0. 0. Ti 2 0.000 4i 0.02289(24) 0.01798(17) 0.07288(3) Ti 3 0.000 4i 0.05373(23) 0.05037(16) 0.14620(3) Ti 4 0.000 4i 0.09013(23) 0.04081(16) 0.22389(3) Ti 5 0.000 2c 0. 1/2 0. Ti 6 0.000 4i 0.02534(24) 0.51812(17) 0.07388(4) Ti 7 0.000 4i 0.04851(23) 0.54356(16) 0.14797(3) Ti 8 0.000 4i 0.09374(23) 0.54566(16) 0.22168(3) O 1 0.000 4i -0.0163(9) 0.6883(6) 0.02573(13) O 2 0.000 4i -0.0101(9) 0.6993(6) 0.10149(14) O 3 0.000 4i -0.0736(9) 0.6742(6) 0.18849(13) O 4 0.000 4i 0.0306(9) 0.3227(6) 0.04987(13) O 5 0.000 4i 0.0594(9) 0.3402(6) 0.12404(13) O 6 0.000 4i 0.0336(9) 0.3155(6) 0.20471(13) O 7 0.000 4i 0.6002(9) 0.8098(6) 0.00662(13) O 8 0.000 4i 0.6147(9) 0.8255(6) 0.08371(14) O 9 0.000 4i 0.6411(9) 0.8441(6) 0.15710(13) O 10 0.000 4i 0.6219(9) 0.8418(6) 0.23535(13) O 11 0.000 4i 0.4061(9) 0.1927(6) 0.07037(13) O 12 0.000 4i 0.4158(9) 0.1926(6) 0.14683(13) O 13 0.000 4i 0.4448(9) 0.1816(6) 0.22180(13) WYCK i19 c a ITF Ti 1 B=0.49(2) ITF Ti 2 B=0.45(2) ITF Ti 3 B=0.45(2) ITF Ti 4 B=0.41(2) ITF Ti 5 B=0.51(2) ITF Ti 6 B=0.54(2) ITF Ti 7 B=0.42(2) ITF Ti 8 B=0.40(2) ITF O 1 B=0.5(2) ITF O 2 B=0.5(2) ITF O 3 B=0.47(2) ITF O 4 B=0.5(2) ITF O 5 B=0.5(2) ITF O 6 B=0.42(2) ITF O 7 B=0.52(2) ITF O 8 B=0.53(2) ITF O 9 B=0.51(2) ITF O 10 B=0.43(2) ITF O 11 B=0.51(2) ITF O 12 B=0.47(2) ITF O 13 B=0.5(2) RVAL 0.036 COL ICSD Collection Code 35123 DATE Recorded Dec 31, 1982 NAME TITANIUM OXIDE (8/15) FORM Ti8 O15 = O15 Ti8 TITL Structural chemistry of the Magneli phases Tin O(2n-1), 4<=n<=9 REF Journal of Solid State Chemistry JSSCB 44 (1982) 273-281 AUT le Page Y, Strobel˙P CELL a=5.526(1) b=7.133(1) c=44.059(6) à=66.5(0) á=57.2(0) ç=108.5(0) V=966.9 Z=4 SGR I -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aI92 ANX N8O15 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 4i 0.00490(17) 0.00533(12) 0.032340(21) Ti 2 0.000 4i 0.03156(16) 0.02307(11) 0.095800(19) Ti 3 0.000 4i 0.05726(15) 0.05485(10) 0.159760(19) Ti 4 0.000 4i 0.09216(15) 0.04119(10) 0.227220(19) Ti 5 0.000 4i 0.01200(17) 0.50575(12) 0.032360(21) Ti 6 0.000 4i 0.03377(16) 0.52580(11) 0.09657(2) Ti 7 0.000 4i 0.05330(15) 0.54622(10) 0.161410(19) Ti 8 0.000 4i 0.09541(15) 0.54753(10) 0.225200(19) O 1 0.000 4i 0.9921(6) 0.6946(4) 0.05492(8) O 2 0.000 4i 0.9960(6) 0.7047(4) 0.12063(8) O 3 0.000 4i 0.9271(6) 0.6759(4) 0.19678(8) O 4 0.000 4i 0.0128(6) 0.3120(4) 0.01151(8) O 5 0.000 4i 0.0328(6) 0.3263(4) 0.07661(8) O 6 0.000 4i 0.0627(6) 0.3430(4) 0.14043(8) O 7 0.000 4i 0.0346(6) 0.3147(4) 0.21074(8) O 8 0.000 4i 0.6108(6) 0.8155(4) 0.03858(8) O 9 0.000 4i 0.6231(16) 0.8305(4) 0.10511(8) O 10 0.000 4i 0.6430(6) 0.8459(4) 0.16930(8) O 11 0.000 4i 0.6215(6) 0.8429(4) 0.23719(8) O 12 0.000 4i 0.4016(6) 0.1970(4) 0.02702(8) O 13 0.000 4i 0.4108(6) 0.1977(4) 0.09383(8) O 14 0.000 4i 0.4199(6) 0.1960(4) 0.16018(8) O 15 0.000 4i 0.4458(6) 0.1826(4) 0.22525(8) WYCK i23 ITF Ti 1 B=0.49(1) ITF Ti 2 B=0.45(1) ITF Ti 3 B=0.41(1) ITF Ti 4 B=0.40(1) ITF Ti 5 B=0.50(1) ITF Ti 6 B=0.50(1) ITF Ti 7 B=0.41(1) ITF Ti 8 B=0.40(1) ITF O 1 B=0.48(1) ITF O 2 B=0.51(1) ITF O 3 B=0.48(1) ITF O 4 B=0.46(1) ITF O 5 B=0.46(1) ITF O 6 B=0.48(1) ITF O 7 B=0.44(1) ITF O 8 B=0.52(1) ITF O 9 B=0.53(1) ITF O 10 B=0.50(1) ITF O 11 B=0.47(1) ITF O 12 B=0.48(1) ITF O 13 B=0.47(1) ITF O 14 B=0.48(1) ITF O 15 B=0.45(1) RVAL 0.030 COL ICSD Collection Code 35124 DATE Recorded Dec 31, 1982 NAME TITANIUM OXIDE (9/17) FORM Ti9 O17 = O17 Ti9 TITL Structural chemistry of the Magneli phases Tin O(2n-1), 4<=n<=9 REF Journal of Solid State Chemistry JSSCB 44 (1982) 273-281 AUT le Page Y, Strobel˙P CELL a=5.524(1) b=7.142(1) c=50.030(10) à=66.4(0) á=57.2(0) ç=108.5(0) V=1094.7 Z=4 SGR I -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aI104 ANX N9O17 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 2a 0. 0. 0. Ti 2 0.000 4i 0.01284(8) 0.01106(6) 0.057340(9) Ti 3 0.000 4i 0.03725(8) 0.02811(6) 0.113550(9) Ti 4 0.000 4i 0.06027(8) 0.05701(6) 0.170150(9) Ti 5 0.000 4i 0.09266(8) 0.04166(6) 0.229840(9) Ti 6 0.000 2c 0. 1/2 0. Ti 7 0.000 4i 0.02191(8) 0.51380(6) 0.057080(9) Ti 8 0.000 4i 0.03915(8) 0.52960(6) 0.114290(9) Ti 9 0.000 4i 0.05638(8) 0.54882(6) 0.171600(9) Ti 10 0.000 4i 0.09580(8) 0.54775(6) 0.228110(9) O 1 0.000 4i 0.9956(3) 0.69378(24) 0.01865(3) O 2 0.000 4i 0.9996(3) 0.70035(24) 0.07726(4) O 3 0.000 4i 0.0026(3) 0.70937(25) 0.13528(4) O 4 0.000 4i 0.9292(3) 0.67779(25) 0.20287(4) O 5 0.000 4i 0.0144(3) 0.31481(24) 0.03964(3) O 6 0.000 4i 0.0369(3) 0.33014(24) 0.09674(3) O 7 0.000 4i 0.0655(3) 0.34573(24) 0.15317(4) O 8 0.000 4i 0.0366(3) 0.31665(24) 0.21516(3) O 9 0.000 4i 0.6069(3) 0.80771(24) 0.00511(3) O 10 0.000 4i 0.6180(3) 0.81943(25) 0.06302(3) O 11 0.000 4i 0.6283(3) 0.83343(25) 0.12169(4) O 12 0.000 4i 0.6456(3) 0.84786(25) 0.17851(4) O 13 0.000 4i 0.6226(3) 0.84322(24) 0.23860(3) O 14 0.000 4i 0.4057(3) 0.20318(25) 0.05274(3) O 15 0.000 4i 0.4148(3) 0.20198(25) 0.11185(3) O 16 0.000 4i 0.4225(3) 0.19848(24) 0.17058(3) O 17 0.000 4i 0.4479(3) 0.18366(25) 0.22803(3) WYCK i25 c a ITF Ti 1 B=0.55(1) ITF Ti 2 B=0.508(1) ITF Ti 3 B=0.477(1) ITF Ti 4 B=0.421(1) ITF Ti 5 B=0.405(1) ITF Ti 6 B=0.52(1) ITF Ti 7 B=0.521(1) ITF Ti 8 B=0.508(1) ITF Ti 9 B=0.418(1) ITF Ti 10 B=0.404(1) ITF O 1 B=0.47(1) ITF O 2 B=0.47(1) ITF O 3 B=0.51(1) ITF O 4 B=0.51(1) ITF O 5 B=0.46(1) ITF O 6 B=0.46(1) ITF O 7 B=0.48(1) ITF O 8 B=0.43(1) ITF O 9 B=0.49(1) ITF O 10 B=0.49(1) ITF O 11 B=0.53(1) ITF O 12 B=0.51(1) ITF O 13 B=0.47(1) ITF O 14 B=0.50(1) ITF O 15 B=0.48(1) ITF O 16 B=0.47(1) ITF O 17 B=0.46(1) RVAL 0.025 COL ICSD Collection Code 35148 DATE Recorded Dec 31, 1982 NAME TITANIUM OXIDE (3/5) - gamma FORM Ti3 O5 = O5 Ti3 TITL The structure of gamma-Ti3 O5 at 297k REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 2570-2576 AUT Hong S H, Asbrink˙S CELL a=9.970(1) b=5.075(0) c=7.181(0) à=90.0 á=109.9(0) ç=90.0 V=341.7 Z=4 SGR I 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mI32 ANX A3X5 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.333 8f 0.37099(1) 0.488050(17) 0.089800(14) Ti 2 3.333 4b 0. 1/2 0. O 1 -2.000 8f 0.68944(5) 0.83681(8) 0.53592(7) O 2 -2.000 8f 0.58096(5) 0.34457(7) 0.63893(7) O 3 -2.000 4e 0. 0.30804(11) 1/4 WYCK f3 e b ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0010 0.0040 0.0018 -0.0000 0.0004 -0.0001 (0) (0) (0) (0) (0) (0) Ti 2 0.0013 0.0028 0.0019 0.0002 0.0005 -0.0001 (0) (0) (0) (0) (0) (0) O 1 0.0011 0.0042 0.0036 -0.0002 0.0007 -0.0006 (0) (1) (1) (0) (0) (1) O 2 0.0014 0.0035 0.0023 -0.0002 0.0007 -0.0004 (0) (1) (1) (0) (0) (0) O 3 0.0017 0.0034 0.0022 0.0000 0.0008 0.0000 (0) (1) (1) (0) REM TEM 297 RVAL 0.019 COL ICSD Collection Code 35364 DATE Recorded Dec 31, 1983 NAME Titanium oxide (6/11) FORM Ti6 O11 = O11 Ti6 TITL Structural Chemistry of Magneli Phases TinO2n-1 (4<=n<=9). III.Valence Ordering of Titanium in Ti6 O11 at 130K REF Journal of Solid State Chemistry JSSCB 47 (1983) 6-15 AUT le Page Y, Strobel˙P CELL a=7.517(1) b=11.986(2) c=13.397(2) à=98.3(0) á=105.5(0) ç=107.8(0) V=1073.3 Z=6 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP102 ANX A6X11 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.667 2i 0.13727(22) 0.02810(14) 0.94161(12) Ti 2 3.667 2i 0.42566(21) 0.08682(14) 0.83037(11) Ti 3 3.667 2i 0.29914(21) 0.87112(14) 0.30832(12) Ti 4 3.667 2i 0.36417(21) 0.80428(14) 0.89146(12) Ti 5 3.667 2i 0.07259(21) 0.74813(14) 0.00701(12) Ti 6 3.667 2i 0.19372(21) 0.30203(14) 0.86303(12) Ti 7 3.667 2i 0.13500(21) 0.35851(14) 0.27662(12) Ti 8 3.667 2i 0.43417(21) 0.41556(14) 0.16243(12) Ti 9 3.667 2i 0.30186(21) 0.52800(14) 0.97175(12) Ti 10 3.667 2i 0.36228(22) 0.47360(14) 0.55788(12) Ti 11 3.667 2i 0.07015(21) 0.41260(14) 0.67031(12) Ti 12 3.667 2i 0.19846(21) 0.62583(14) 0.19053(12) Ti 13 3.667 2i 0.14076(21) 0.69396(14) 0.61097(12) Ti 14 3.667 2i 0.43219(21) 0.75229(14) 0.49713(12) Ti 15 3.667 2i 0.30548(21) 0.20666(14) 0.64345(12) Ti 16 3.667 2i 0.35060(21) 0.13546(14) 0.22563(12) Ti 17 3.667 2i 0.06690(21) 0.07884(14) 0.34509(11) Ti 18 3.667 2i 0.19441(21) 0.96193(14) 0.53274(11) O 1 -2.000 2i 0.0838(8) 0.7134(5) 0.8646(4) O 2 -2.000 2i 0.1993(8) 0.3650(5) 0.0153(5) O 3 -2.000 2i 0.3610(8) 0.1046(5) 0.0807(4) O 4 -2.000 2i 0.3583(8) 0.8376(5) 0.0391(4) O 5 -2.000 2i 0.0971(8) 0.7748(5) 0.1665(4) O 6 -2.000 2i 0.0175(8) 0.8912(5) 0.0011(5) O 7 -2.000 2i 0.2680(8) 0.1650(5) 0.8836(4) O 8 -2.000 2i 0.4557(8) 0.7668(5) 0.2349(4) O 9 -2.000 2i 0.3033(8) 0.9540(5) 0.8769(4) O 10 -2.000 2i 0.4250(8) 0.9872(5) 0.2459(4) O 11 -2.000 2i 0.1716(8) 0.9427(5) 0.3757(4) O 12 -2.000 2i 0.0776(8) 0.3784(5) 0.5304(4) O 13 -2.000 2i 0.2021(8) 0.6989(5) 0.3419(4) O 14 -2.000 2i 0.3574(8) 0.4369(5) 0.4100(4) O 15 -2.000 2i 0.3567(8) 0.5063(5) 0.7085(4) O 16 -2.000 2i 0.0872(8) 0.4412(5) 0.8302(4) O 17 -2.000 2i 0.0163(8) 0.5574(5) 0.6675(5) O 18 -2.000 2i 0.2648(8) 0.4970(5) 0.2137(4) O 19 -2.000 2i 0.4604(8) 0.4410(5) 0.9018(4) O 20 -2.000 2i 0.3015(8) 0.2858(5) 0.2099(4) O 21 -2.000 2i 0.4271(8) 0.6580(5) 0.9113(4) O 22 -2.000 2i 0.1691(8) 0.6107(5) 0.0455(4) O 23 -2.000 2i 0.0800(8) 0.0459(5) 0.1943(4) O 24 -2.000 2i 0.2143(8) 0.0416(5) 0.6825(4) O 25 -2.000 2i 0.3622(8) 0.7732(5) 0.7466(4) O 26 -2.000 2i 0.3619(8) 0.1737(5) 0.3746(4) O 27 -2.000 2i 0.1047(8) 0.1092(5) 0.5044(5) O 28 -2.000 2i 0.0164(8) 0.2256(5) 0.3331(5) O 29 -2.000 2i 0.2264(8) 0.8276(5) 0.5463(4) O 30 -2.000 2i 0.4664(8) 0.1084(5) 0.5728(4) O 31 -2.000 2i 0.3008(8) 0.6189(5) 0.5406(4) O 32 -2.000 2i 0.4257(8) 0.3229(5) 0.5792(4) O 33 -2.000 2i 0.1711(8) 0.2777(5) 0.7087(4) WYCK i51 ITF Ti 1 B=0.340(1) ITF Ti 2 B=0.281(1) ITF Ti 3 B=0.275(1) ITF Ti 4 B=0.358(1) ITF Ti 5 B=0.328(1) ITF Ti 6 B=0.278(1) ITF Ti 7 B=0.299(1) ITF Ti 8 B=0.295(1) ITF Ti 9 B=0.330(1) ITF Ti 10 B=0.359(1) ITF Ti 11 B=0.324(1) ITF Ti 12 B=0.291(1) ITF Ti 13 B=0.323(1) ITF Ti 14 B=0.287(1) ITF Ti 15 B=0.241(1) ITF Ti 16 B=0.339(1) ITF Ti 17 B=0.259(1) ITF Ti 18 B=0.233(1) ITF O 1 B=0.47(1) ITF O 2 B=0.56(1) ITF O 3 B=0.41(1) ITF O 4 B=0.42(1) ITF O 5 B=0.44(1) ITF O 6 B=0.62(1) ITF O 7 B=0.45(1) ITF O 8 B=0.37(1) ITF O 9 B=0.53(1) ITF O 10 B=0.49(1) ITF O 11 B=0.43(1) ITF O 12 B=0.57(1) ITF O 13 B=0.46(1) ITF O 14 B=0.49(1) ITF O 15 B=0.50(1) ITF O 16 B=0.47(1) ITF O 17 B=0.65(1) ITF O 18 B=0.49(1) ITF O 19 B=0.49(1) ITF O 20 B=0.54(1) ITF O 21 B=0.42(1) ITF O 22 B=0.45(1) ITF O 23 B=0.45(1) ITF O 24 B=0.48(1) ITF O 25 B=0.45(1) ITF O 26 B=0.59(1) ITF O 27 B=0.52(1) ITF O 28 B=0.59(1) ITF O 29 B=0.47(1) ITF O 30 B=0.50(1) ITF O 31 B=0.49(1) ITF O 32 B=0.43(1) ITF O 33 B=0.45(1) REM TEM 130 RVAL 0.052 COL ICSD Collection Code 36055 DATE Recorded Jan 1, 1980; updated May 10, 1984 NAME Titanium oxide (3/1) FORM Ti3 O = O Ti3 TITL The ordered structure of Ti3 O REF Acta Crystallographica B (24,1968-38,1982) ACBCA 24 (1968) 211-213 AUT Jostsons A, Malin˙S CELL a=5.142 b=5.142 c=14.308 à=90.0 á=90.0 ç=120.0 V=327.6 Z=6 SGR P 3 1 2 (149) - trigonal CLAS 32 (Hermann-Mauguin) - D3 (Schoenflies) PRS hP24 ANX A3X PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- O 1 -2.000 1b 0. 0. 1/2 O 2 -2.000 1d 1/3 2/3 1/2 O 3 -2.000 2i 2/3 1/3 1/6 O 4 -2.000 2h 1/3 2/3 1/6 Ti 1 0.660 6l 0. 2/3 0.079 Ti 2 0.660 6l 1/3 0. 0.254 Ti 3 0.660 6l 0. 2/3 0.412 WYCK l3 i h d b TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 36109 DATE Recorded Jan 1, 1980 NAME Titanium oxide (5/9) FORM Ti5 O9 = O9 Ti5 TITL The crystal structure of Ti5 O9 REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 14 (1960) 1161-1172 AUT Andersson S CELL a=5.569 b=7.120 c=8.865 à=97.6 á=112.3 ç=108.5 V=295.3 D=4.29 Z=2 SGR P 1 (1) - triclinic CLAS 1 (Hermann-Mauguin) - C1 (Schoenflies) PRS aP28 ANX A2B3X9 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 1a 0.276 0.17 0.107 Ti 2 4.000 1a 0.276 0.67 0.107 Ti 3 4.000 1a 0.852 0.008 0.316 Ti 4 4.000 1a 0.852 0.502 0.316 Ti 5 4.000 1a 0.575 0.17 0.47 Ti 6 4.000 1a 0.575 0.67 0.47 Ti 7 3.000 1a 0.148 0.992 0.684 Ti 8 3.000 1a 0.148 0.492 0.684 Ti 9 3.000 1a 0.724 0.33 0.893 Ti 10 3.000 1a 0.724 0.83 0.893 O 1 -2.000 1a 0.63 0.32 0.11 O 2 -2.000 1a 0.11 0.38 0.03 O 3 -2.000 1a 0.92 0.01 0.12 O 4 -2.000 1a 0.47 0.97 0.2 O 5 -2.000 1a 0.67 0.7 0.23 O 6 -2.000 1a 0.2 0.65 0.3 O 7 -2.000 1a 0.51 0.37 0.36 O 8 -2.000 1a 0.99 0.3 0.43 O 9 -2.000 1a 0.24 0.04 0.46 O 10 -2.000 1a 0.76 0.96 0.54 O 11 -2.000 1a 0.01 0.7 0.57 O 12 -2.000 1a 0.49 0.63 0.64 O 13 -2.000 1a 0.8 0.35 0.7 O 14 -2.000 1a 0.33 0.3 0.77 O 15 -2.000 1a 0.53 0.03 0.8 O 16 -2.000 1a 0.08 0.99 0.88 O 17 -2.000 1a 0.89 0.62 0.97 O 18 -2.000 1a 0.37 0.68 0.89 WYCK a28 RVAL 0.180 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 60483 DATE Recorded Dec 3, 1986 NAME Titanium oxide FORM Ti O = O Ti TITL Crystallography and Defect Chemistry of Solid Solutions of Vanadium and Titanium Oxides REF Journal of Physical Chemistry JPCHA 73 (1969) 1781-1784 AUT Loehman R E, Rao˙C˙N˙R, Honig˙J˙M CELL a=4.185 b=4.185 c=4.185 à=90.0 á=90.0 ç=90.0 V=73.3 Z=4 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF8 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.000 4a 0. 0. 0. O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 61628 DATE Recorded Dec 3, 1986 NAME Titanium oxide (1/.89) FORM Ti O.89 = O.89 Ti TITL Ueber Sauerstoff-haltige Verbindungen vom Strukturtyp B1 der ersten vier Uebergangsmetalle REF Monatshefte fuer Chemie (-108,1977) MOCHA 98 (1967) 2424-2430 AUT Dufek V, Petru˙F, Brozek˙V CELL a=4.190 b=4.190 c=4.190 à=90.0 á=90.0 ç=90.0 V=73.6 Z=4 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF8 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 1.800 4a 0. 0. 0. O 1 -2.000 4b 1/2 1/2 1/2 0.89 WYCK b a TEST At least one temperature factor missing in the paper. (Code 53) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 61629 DATE Recorded Dec 3, 1986 NAME Titanium oxide (1/1.27) FORM Ti O1.27 = O1.27 Ti TITL Ueber Sauerstoff-haltige Verbindungen vom Strukturtyp B1 der ersten vier Uebergangsmetalle REF Monatshefte fuer Chemie (-108,1977) MOCHA 98 (1967) 2424-2430 AUT Dufek V, Petru˙F, Brozek˙V CELL a=4.280 b=4.280 c=4.280 à=90.0 á=90.0 ç=90.0 V=78.4 Z=4 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF9 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.540 4a 0. 0. 0. O 1 -2.000 4b 1/2 1/2 1/2 O 2 -2.000 4b 1 Atoms not located in Unit Cell WYCK b2 a TEST At least one temperature factor missing in the paper. (Code 53) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 202765 DATE Recorded Dec 4, 1989 NAME Titanium dioxide -II FORM Ti O2 = O2 Ti TITL Ti O2-II. Ambient pressure and structure refinement REF Materials Research Bulletin MRBUA 23 (1988) 743-753 AUT Grey I E, Li˙C, Madsen˙I˙C, Braunshausen˙G CELL a=4.532(1) b=5.502(1) c=4.906(1) à=90.0 á=90.0 ç=90.0 V=122.3 Z=4 SGR P b c n (60) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4c 0. 0.1704(3) 1/4 O 1 -2.000 8d 0.2716(6) 0.3814(7) 0.4142(7) WYCK d c ITF Ti 1 B=0.68(4) ITF O 1 B=0.80(7) REM XDP (X-ray diffraction from a powder) RVAL 0.025 COL ICSD Collection Code 75179 DATE Recorded Oct 17, 1995 NAME Titanium dioxide - R FORM Ti O2 = O2 Ti TITL Topotactic oxidation of ramsdellite-type Li0.5TiO2, a new polymorph of titanium dioxide: TiO2(R) REF Journal of Solid State Chemistry JSSCB 113 (1994) 27-36 AUT Akimoto J, Gotoh˙Y, Oosawa˙Y, Nonose˙N, Kumagai˙T, Aoki˙K, Takei˙H CELL a=4.902(1) b=9.459(1) c=2.958(1) à=90.0 á=90.0 ç=90.0 V=137.2 D=3.80 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4c 0.93537(17) 0.13690(7) 1/4 O 1 -2.000 4c 0.6365(6) 0.2663(3) 1/4 O 2 -2.000 4c 0.2084(5) -0.0276(3) 1/4 WYCK c3 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0112 0.0019 0.0166 0.0010 0.0000 0.0000 (0) (0) (5) (1) O 1 0.0077 0.0015 0.0130 0.0010 0.0000 0.0000 (8) (2) (20) (3) O 2 0.0055 0.0012 0.0120 0.0002 0.0000 0.0000 (8) (2) (20) (3) RVAL 0.049 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 75193 DATE Recorded Oct 17, 1995 NAME Titanium oxide (3/5) - H FORM Ti3 O5 = O5 Ti3 TITL Phase equilibria and structural studies on the solid solution MgTi2O5-Ti3O5 REF Journal of Solid State Chemistry JSSCB 113 (1994) 62-73 AUT Grey I E, Li˙C, Madsen˙I˙C CELL a=9.826(0) b=3.789(0) c=9.969(0) à=90.0 á=91.3(0) ç=90.0 V=371.1 Z=4 SGR C 1 2/m 1 (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC32 ANX A3X5 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.330 4i 0.8041(3) 0. 0.2461(2) Ti 2 3.330 4i 0.1301(3) 0. 0.0529(2) Ti 3 3.330 4i 0.1354(3) 0. 0.4337(2) O 1 -2.000 4i 0.237(1) 0. 0.2506(9) O 2 -2.000 4i 0.046(1) 0. 0.8736(8) O 3 -2.000 4i 0.053(1) 0. 0.6116(8) O 4 -2.000 4i 0.321(1) 0. 0.9368(8) O 5 -2.000 4i 0.307(1) 0. 0.5740(8) WYCK i8 ITF Ti 1 B=0.23(4) ITF Ti 2 B=0.52(4) ITF Ti 3 B=0.44(4) ITF O 1 B=0.3(1) ITF O 2 B=1.0(1) ITF O 3 B=0.8(1) ITF O 4 B=.0(1) ITF O 5 B=0.7(1) REM XDP (X-ray diffraction from a powder) REM RVP RVAL 0.051 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 75194 DATE Recorded Oct 17, 1995 NAME Titanium oxide (3/5) - L FORM Ti3 O5 = O5 Ti3 TITL Phase equilibria and structural studies on the solid solution MgTi2O5-Ti3O5 REF Journal of Solid State Chemistry JSSCB 113 (1994) 62-73 AUT Grey I E, Li˙C, Madsen˙I˙C CELL a=9.757(0) b=3.801(0) c=9.439(0) à=90.0 á=91.5(0) ç=90.0 V=349.9 Z=4 SGR C 1 2/m 1 (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC32 ANX A3X5 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 3.330 4i 0.7781(5) 0. 0.2663(2) Ti 2 3.330 4i 0.1276(5) 0. 0.0437(2) Ti 3 3.330 4i 0.0546(4) 0. 0.3650(2) O 1 -2.000 4i 0.233(2) 0. 0.246(1) O 2 -2.000 4i 0.051(2) 0. 0.844(1) O 3 -2.000 4i 0.130(2) 0. 0.560(1) O 4 -2.000 4i 0.328(2) 0. 0.939(1) O 5 -2.000 4i 0.408(2) 0. 0.653(1) WYCK i8 ITF Ti 1 B=0.10(4) ITF Ti 2 B=0.10(4) ITF Ti 3 B=0.10(4) ITF O 1 B=0.64(7) ITF O 2 B=0.64(7) ITF O 3 B=0.64(7) ITF O 4 B=0.64(7) ITF O 5 B=0.64(7) REM XDP (X-ray diffraction from a powder) REM RVP RVAL 0.055 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 9852 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium oxide MINR Anatase - from Binntal, Wallis, Switzerland FORM Ti O2 = O2 Ti TITL Refinement of the structure of anatase at several temperatures REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 136 (1972) 273-281 REF Journal of the American Ceramic Society JACTA 53 (1970) 124-126 AUT Horn M, Schwerdtfeger˙C˙F, Meagher˙E˙P CELL a=3.784(1) b=3.784(1) c=9.515(2) à=90.0 á=90.0 ç=90.0 V=136.3 Z=4 SGR I 41/a m d S (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0. 0. 0. O 1 -2.000 8e 0. 0. 0.2081(2) WYCK e a ITF Ti 1 B=0.39(6) ITF O 1 B=0.61(9) REM TEM 298 REM M PDF 21-1272 RVAL 0.023 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 9853 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium oxide MINR Anatase - from Binntal, Wallis, Switzerland FORM Ti O2 = O2 Ti TITL Refinement of the structure of anatase at several temperatures REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 136 (1972) 273-281 REF Journal of the American Ceramic Society JACTA 53 (1970) 124-126 AUT Horn M, Schwerdtfeger˙C˙F, Meagher˙E˙P CELL a=3.789(0) b=3.789(0) c=9.537(1) à=90.0 á=90.0 ç=90.0 V=136.9 Z=4 SGR I 41/a m d S (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0. 0. 0. O 1 -2.000 8e 0. 0. 0.2079(2) WYCK e a ITF Ti 1 B=0.64(6) ITF O 1 B=0.95(9) REM TEM 573 REM M PDF 21-1272 RVAL 0.023 COL ICSD Collection Code 9854 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium oxide MINR Anatase - from Binntal, Wallis, Switzerland FORM Ti O2 = O2 Ti TITL Refinement of the structure of anatase at several temperatures REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 136 (1972) 273-281 REF Journal of the American Ceramic Society JACTA 53 (1970) 124-126 AUT Horn M, Schwerdtfeger˙C˙F, Meagher˙E˙P CELL a=3.797(0) b=3.797(0) c=9.579(1) à=90.0 á=90.0 ç=90.0 V=138.1 Z=4 SGR I 41/a m d S (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0. 0. 0. O 1 -2.000 8e 0. 0. 0.2078(2) WYCK e a ITF Ti 1 B=1.03(6) ITF O 1 B=1.48(10) REM TEM 873(5) REM M PDF 21-1272 RVAL 0.023 COL ICSD Collection Code 9855 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium oxide MINR Anatase - from Binntal, Wallis, Switzerland FORM Ti O2 = O2 Ti TITL Refinement of the structure of anatase at several temperatures REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 136 (1972) 273-281 REF Journal of the American Ceramic Society JACTA 53 (1970) 124-126 AUT Horn M, Schwerdtfeger˙C˙F, Meagher˙E˙P CELL a=3.804(1) b=3.804(1) c=9.614(2) à=90.0 á=90.0 ç=90.0 V=139.1 D=3.87 Z=4 SGR I 41/a m d S (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0. 0. 0. O 1 -2.000 8e 0. 0. 0.2076(3) WYCK e a ITF Ti 1 B=1.32(8) ITF O 1 B=1.87(14) REM TEM 1073 RVAL 0.023 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 20361 DATE Recorded Sep 24, 1986; updated Nov 10, 1997 NAME Dititanium(III) titanium oxide MINR Anosovite - artificial From a Titanic Slag By F.v.siromjatnikov FORM Ti3 O5 = O5 Ti3 TITL The crystal structure and the chemical formula of titanic oxide Ti3 O5 (Anosovite) REF Doklady Akademii Nauk SSSR DANKA 76 (1951) 411-414 AUT Rusakov A A, Zhdanov˙G˙S CELL a=3.747 b=9.465 c=9.715 à=90.0 á=90.0 ç=90.0 V=344.5 Z=4 SGR C m c m (63) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oC32 ANX AB2X5 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4c 0. 0.195 1/4 Ti 2 3.000 8f 0. 0.132 0.561 O 1 -2.000 4c 0. 0.777 1/4 O 2 -2.000 8f 0. 0.043 0.116 O 3 -2.000 8f 0. 0.304 0.062 WYCK f3 c2 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24276 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium oxide MINR Anatase - synthetic FORM Ti O2 = O2 Ti TITL Ueber die Umwandlung des Titandioxyds REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 104 (1942) 358-374 REF Philosophical Magazine, Serie 6 (1901-1925) PHMAA 32 (1916) 505-518 AUT Schossberger F CELL a=3.776(2) b=3.776(2) c=9.486(6) à=90.0 á=90.0 ç=90.0 V=135.3 Z=4 SGR I 41/a m d S (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0. 0. 0. O 1 -2.000 8e 0. 0. 0.208 WYCK e a REM M PDF 21-1272 REM M z(O) given as 5/24 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31064 DATE Recorded Sep 24, 1986; updated Nov 10, 1997 NAME Titanium oxide MINR Anatase FORM Ti O2 = O2 Ti TITL Zur Kristallstruktur von Anastas und Rutil. (II. Teil. Die Anastasstruktur). REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 59 (1924) 1-54 AUT Parker R L CELL a=3.730 b=3.730 c=9.370 à=90.0 á=90.0 ç=90.0 V=130.4 Z=4 SGR I 41/a m d S (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0. 0. 0. O 1 -2.000 8e 0. 0. 0.2 WYCK e a REM M PDF 21-1272 TEST At least one temperature factor missing in the paper. (Code 53) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 31122 DATE Recorded Sep 24, 1986; updated Nov 10, 1997 NAME Titanium oxide MINR Brookite - from Riedertobel, Switzerland FORM Ti O2 = O2 Ti TITL Praezisionsbestimmung der Kristallstruktur des Brookites, Ti O2 REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 111 (1959) 401-420 REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 68 (1928) 239-256 AUT Weyl R CELL a=9.184 b=5.447 c=5.145 à=90.0 á=90.0 ç=90.0 V=257.4 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP24 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 8c 0.128 0.098 0.863 O 1 -2.000 8c 0.008 0.147 0.182 O 2 -2.000 8c 0.229 0.11 0.53 WYCK c3 REM SFP (structure from projections) REM M PDF 29-1360 REM M 0kl and hk0 data only TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 36408 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium dioxide MINR Brookite - from Binnatal, Switzerland FORM Ti O2 = O2 Ti TITL Polyhedral thermal expansion in the Ti O2 polymorphs. Refinement of the crystal structures of Rutile and Brookite at high temperature REF Canadian Mineralogist CAMIA 17 (1979) 77-85 AUT Meagher E P, Lager˙G˙A CELL a=9.174(2) b=5.449(2) c=5.138(2) à=90.0 á=90.0 ç=90.0 V=256.8 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP24 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 8c 0.1289(1) 0.0972(1) 0.8628(1) O 1 -2.000 8c 0.0095(4) 0.1491(5) 0.1835(5) O 2 -2.000 8c 0.2314(4) 0.1110(4) 0.5366(6) WYCK c3 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0013 0.0038 0.0022 -0.0000 0.0001 -0.0002 (2) (3) (3) (1) O 1 0.0017 0.0045 0.0026 -0.0004 0.0007 -0.0008 (5) (8) (9) (4) (5) O 2 0.0007 0.0076 0.0044 0.0006 0.0005 0.0013 (5) (9) (9) (4) (4) REM TEM 298 REM M PDF 29-1360 RVAL 0.039 COL ICSD Collection Code 36409 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium dioxide MINR Brookite - from Binnatal, Switzerland FORM Ti O2 = O2 Ti TITL Polyhedral thermal expansion in the Ti O2 polymorphs. Refinement of the crystal structures of Rutile and Brookite at high temperature REF Canadian Mineralogist CAMIA 17 (1979) 77-85 AUT Meagher E P, Lager˙G˙A CELL a=9.175(4) b=5.459(4) c=5.149(2) à=90.0 á=90.0 ç=90.0 V=257.9 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP24 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 8c 0.1290(1) 0.0985(1) 0.8627(1) O 1 -2.000 8c 0.0096(4) 0.1490(5) 0.1832(5) O 2 -2.000 8c 0.2312(4) 0.1118(5) 0.5358(5) WYCK c3 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0029 0.0065 0.0048 -0.0002 0.0001 -0.0000 (3) (3) (3) (1) O 1 0.0025 0.0871 0.0062 -0.0008 0.0007 -0.0014 (5) (84) (9) (5) O 2 0.0030 0.0088 0.0053 0.0008 0.0004 0.0008 (6) (9) (95) (5) REM TEM 553 RVAL 0.041 COL ICSD Collection Code 36410 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium dioxide MINR Brookite - from Binnatal Switzerland FORM Ti O2 = O2 Ti TITL Polyhedral thermal expansion in the Ti O2 polymorphs. Refinement of the crystal structures of Rutile and Brookite at high temperature REF Canadian Mineralogist CAMIA 17 (1979) 77-84 AUT Meagher E P, Lager˙G˙A CELL a=9.191(4) b=5.463(4) c=5.157(4) à=90.0 á=90.0 ç=90.0 V=258.9 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP24 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 8c 0.1289(1) 0.0992(1) 0.8628(1) O 1 -2.000 8c 0.0098(4) 0.1490(5) 0.1838(5) O 2 -2.000 8c 0.2312(4) 0.1116(6) 0.5362(5) WYCK c3 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0036 0.0081 0.0060 -0.0002 0.0004 0.0001 (2) (3) (3) (3) (1) O 1 0.0034 0.0106 0.0078 -0.0012 0.0011 -0.0016 (5) (9) (9) (5) (5) O 2 0.0036 0.0119 0.0070 0.0015 0.0010 0.0015 (6) (10) (9) (6) (5) REM TEM 698 RVAL 0.037 COL ICSD Collection Code 36411 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME Titanium oxide MINR Brookite - from Binnatal, Switzerland FORM Ti O2 = O2 Ti TITL Polyhedral thermal expansion in the Ti O2 polymorphs. Refinement of the crystal structures of Rutile and Brookite at high temperatures REF Canadian Mineralogist CAMIA 17 (1979) 77-85 AUT Meagher E P, Lager˙G˙A CELL a=9.211(4) b=5.472(4) c=5.171(4) à=90.0 á=90.0 ç=90.0 V=260.6 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP24 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 8c 0.1290(2) 0.0999(2) 0.8628(2) O 1 -2.000 8c 0.0098(6) 0.1484(7) 0.1831(7) O 2 -2.000 8c 0.2322(6) 0.1117(8) 0.5366(7) WYCK c3 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0040 0.0110 0.0093 0.0001 0.0000 0.0001 (3) (4) (4) (2) O 1 0.0034 0.0143 0.0104 -0.0025 0.0003 -0.0015 (7) (13) (13) (7) O 2 0.0039 0.0155 0.0010 0.0023 0.0008 0.0010 (8) (15) (1) (9) REM TEM 898 RVAL 0.050 COL ICSD Collection Code 200392 DATE Recorded Jan 1, 1980; updated Nov 10, 1997 NAME TITANIUM OXIDE MINR Anatase - synthetic FORM Ti O2 = O2 Ti TITL An electron-diffraction investigation of titanium dioxide in thin films REF Kristallografiya KRISA 22 (1977) 1253-1258 AUT Khitrova V I, Bundule˙M˙F, Pinsker˙Z˙G CELL a=3.780 b=3.780 c=9.510 à=90.0 á=90.0 ç=90.0 V=135.9 Z=4 SGR I 41/a m d S (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0. 0. 0. O 1 -2.000 8e 0. 0. 0.1775(15) WYCK e a ITF Ti 1 B=0.5 ITF O 1 B=0.7 REM EDP (electron diffraction from a powder) REM M PDF 21-1272 RVAL 0.180 COL ICSD Collection Code 202242 DATE Recorded Dec 19, 1988; updated Nov 10, 1997 NAME Titanium dioxide MINR Anatase - synthetic FORM Ti O2 = O2 Ti TITL Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295K REF Journal of the American Chemical Society JACSA 109 (1987) 3639-3646 AUT Burdett J K, Hughbanks˙T, Miller˙G˙J, Richardson˙J˙W, Smith˙J˙V CELL a=3.785(0) b=3.785(0) c=9.512(0) à=90.0 á=90.0 ç=90.0 V=136.3 Z=4 SGR I 41/a m d Z (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4b 0. 1/4 3/8 O 1 -2.000 8e 0. 1/4 0.16686(5) WYCK e b ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0038 0.0038 0.0038 0.0000 0.0000 0.0000 (2) (2) (2) O 1 0.0043 0.0110 0.0058 0.0000 0.0000 0.0000 (2) (3) (1) REM NDP (neutron diffraction from a powder) REM TEM 295 REM M PDF 21-1272 RVAL 0.037 COL ICSD Collection Code 202243 DATE Recorded Dec 19, 1988; updated Nov 10, 1997 NAME Titanium dioxide MINR Anatase - synthetic FORM Ti O2 = O2 Ti TITL Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295K REF Journal of the American Chemical Society JACSA 109 (1987) 3639-3646 AUT Burdett J K, Hughbanks˙T, Miller˙G˙J, Richardson˙J˙W, Smith˙J˙V CELL a=3.782(0) b=3.782(0) c=9.502(0) à=90.0 á=90.0 ç=90.0 V=135.9 Z=4 SGR I 41/a m d Z (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4b 0. 1/4 3/8 O 1 -2.000 8e 0. 1/4 0.16675(4) WYCK e b ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0009 0.0009 0.0009 0.0000 0.0000 0.0000 (1) (1) (1) O 1 0.0023 0.0048 0.0033 0.0000 0.0000 0.0000 (1) (2) (1) REM NDP (neutron diffraction from a powder) REM TEM 15 REM M PDF 21-1272 RVAL 0.031 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 63711 DATE Recorded Aug 20, 1992; updated Nov 10, 1997 NAME Titanium oxide MINR Anatase - synthetic FORM Ti O2 = O2 Ti TITL Structural and Thermal Parameters for Rutile and Anatase REF Acta Crystallographica B (39,1983-) ASBSD 47 (1991) 462-468 AUT Howard C J, Sabine˙T˙M, Dickson˙F CELL a=3.784 b=3.784 c=9.514 à=90.0 á=90.0 ç=90.0 V=136.3 Z=4 SGR I 41/a m d S (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI12 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0. 0. 0. O 1 -2.000 8e 0. 0. 0.20806(5) WYCK e a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0052 0.0052 0.0070 0.0000 0.0000 0.0000 (3) (3) (4) O 1 0.0117 0.0027 0.0072 0.0000 0.0000 0.0000 (4) (3) (3) REM RVP REM NDP (neutron diffraction from a powder) REM M PDF 21-1272 RVAL 0.031 COL ICSD Collection Code 64761 DATE Recorded Nov 10, 1997 NAME Titanium oxide (1/.8) MINR Hongquiite - synthetic MINR Halite group FORM (Ti O.8).913 = O.7304 Ti.913 TITL Crystallography and Defect Chemistry of Solid Solutions of Vanadium and Titanium Oxides REF Journal of Physical Chemistry JPCHA 73 (1969) 1781-1784 AUT Loehman R E, Rao˙C˙N˙R, Honig˙J˙M CELL a=4.193 b=4.193 c=4.193 à=90.0 á=90.0 ç=90.0 V=73.7 D=4.99 Z=4 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A4X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.000 4a 0. 0. 0. 0.913 O 1 -2.000 4b 1/2 1/2 1/2 0.73 WYCK b a TEST Deviation of the charge sum from zero tolerable. (Code 22) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 64762 DATE Recorded Nov 10, 1997 NAME Titanium oxide (1.2/1) MINR Hongquiite - synthetic MINR Halite group FORM (Ti O1.2).787 = O.9444 Ti.787 TITL Crystallography and Defect Chemistry of Solid Solutions of Vanadium and Titanium Oxides REF Journal of Physical Chemistry JPCHA 73 (1969) 1781-1784 AUT Loehman R E, Rao˙C˙N˙R, Honig˙J˙M CELL a=4.172 b=4.172 c=4.172 à=90.0 á=90.0 ç=90.0 V=72.6 D=4.83 Z=4 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF7 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.000 4a 0. 0. 0. 0.787 O 1 -2.000 4b 1/2 1/2 1/2 0.944 WYCK b a TEST Deviation of the charge sum from zero tolerable. (Code 22) TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 82080 DATE Recorded Nov 10, 1997 NAME Titanium oxide (0.78/2) MINR Anatase - synthetic FORM Ti0.784 O2 = O2 Ti.784 TITL Synthesis and characterization of sol-gel Pt/(Ti O2) catalyst REF Journal of Solid State Chemistry JSSCB 122 (1996) 309-314 AUT Sanchez E, Lopez˙T, Gomez˙R, Bokhimi, Morales˙A, Novaro˙O CELL a=3.807(2) b=3.807(2) c=9.090(20) à=90.0 á=90.0 ç=90.0 V=131.7 Z=4 SGR I 41/a m d Z (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI11 ANX N3O8 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 4a 0. 3/4 1/8 0.784(8) O 1 0.000 8e 0. 1/4 0.0782 WYCK e a REM XDP (X-ray diffraction from a powder) REM RVP REM F Minority phase (19%) in mixture with rutile TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 82082 DATE Recorded Nov 10, 1997 NAME Titanium oxide (0.78/2) MINR Anatase - synthetic FORM Ti0.784 O2 = O2 Ti.784 TITL Synthesis and characterization of sol-gel Pt/(Ti O2) catalyst REF Journal of Solid State Chemistry JSSCB 122 (1996) 309-314 AUT Sanchez E, Lopez˙T, Gomez˙R, Bokhimi, Morales˙A, Novaro˙O CELL a=3.780(2) b=3.780(2) c=9.510(1) à=90.0 á=90.0 ç=90.0 V=135.9 Z=4 SGR I 41/a m d Z (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI11 ANX N3O8 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 4a 0. 3/4 1/8 0.784(8) O 1 0.000 8e 0. 1/4 0.0782 WYCK e a REM XDP (X-ray diffraction from a powder) REM RVP REM K Minority phase (11%) in mixture with rutile from gel dried at 343 K for 24h and annealed at 673 K for 12h in air TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 82084 DATE Recorded Nov 10, 1997 NAME Titanium oxide (0.72/2) MINR Anatase - synthetic FORM Ti0.72 O2 = O2 Ti.72 TITL Synthesis and characterization of sol-gel Pt/(Ti O2) catalyst REF Journal of Solid State Chemistry JSSCB 122 (1996) 309-314 AUT Sanchez E, Lopez˙T, Gomez˙R, Bokhimi, Morales˙A, Novaro˙O CELL a=3.783(1) b=3.783(1) c=9.497(6) à=90.0 á=90.0 ç=90.0 V=135.9 Z=4 SGR I 41/a m d Z (141) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI11 ANX N3O8 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 0.000 4a 0. 3/4 1/8 0.72(8) O 1 0.000 8e 0. 1/4 0.0782 WYCK e a REM XDP (X-ray diffraction from a powder) REM RVP REM K Minority phase (8%) in mixture with rutile from gel dried at 343 K for 24h and annealed at 873 K for 12h in air TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 82656 DATE Recorded Jun 26, 1998 NAME Titanium dioxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL Boron incorporation into rutile. Phase equilibria and structure considerations REF Journal of Solid State Chemistry JSSCB 127 (1996) 240-247 AUT Grey I E, Li˙C, MacRae˙C˙M, Bursill˙L˙A CELL a=4.594(0) b=4.594(0) c=2.959(0) à=90.0 á=90.0 ç=90.0 V=62.4 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3047(2) 0.3047(2) 0. WYCK f a ITF Ti 1 B=0.42(1) ITF O 1 B=0.30(2) REM XDP (X-ray diffraction from a powder) REM EDP (electron diffraction from a powder) REM RVP RVAL 0.037 COL ICSD Collection Code 40125 DATE Recorded Jun 26, 1998 NAME Titanium (II) oxide MINR Hongquiite - from an ulterabasic intrusion in China MINR Halite group FORM Ti O = O Ti TITL A preliminary study of some new minerals of the platinum-group and another associated new one in platinum-bearing intrusions in a region of China REF Acta Geologica Sinica AGSIN 2 (1974) 202-218 AUT Yu T-H, Lin˙S-J, Chao˙P, Fang˙C-S, Huang˙C-S CELL a=4.293 b=4.293 c=4.293 à=90.0 á=90.0 ç=90.0 V=79.1 D=4.90 Z=4 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF8 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.000 4a 0. 0. 0. O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 29-1361 TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 64987 DATE Recorded Jun 26, 1998 NAME Titanium oxide MINR Rutile FORM Ti O2 = O2 Ti TITL Electron-density distribution in rutile crystals REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 1981-1982 AUT Shintani H, Sato˙S, Saito˙Y CELL a=4.584(0) b=4.584(0) c=2.953(0) à=90.0 á=90.0 ç=90.0 V=62.1 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30493(7) 0.30493(7) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0070 0.0070 0.0047 -0.0002 0.0000 0.0000 (0) (0) (0) (0) O 1 0.0060 0.0060 0.0045 -0.0019 0.0000 0.0000 (1) (1) (1) (1) REM M PDF 21-1276, 299 data, also used for 31330 RVAL 0.016 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 9161 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL Rutile-type compounds. VI. Si O2, Ge O2 and a comparison with other rutile-type structures REF Acta Crystallographica B (24,1968-38,1982) ACBCA 27 (1971) 2133-2139 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 9 (1956) 515 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 11 (1958) 488 AUT Baur W H, Khan˙A˙A CELL a=4.594(0) b=4.594(0) c=2.959(0) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3057(7) 0.3057(7) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0068 0.0068 0.0175 -0.0001 0.0000 0.0000 (3) (3) (3) O 1 0.0075 0.0075 0.0176 -0.0001 0.0000 0.0000 (5) (5) (9) REM REF (refinement of earlier measured intensity data) REM M PDF 16-934 RVAL 0.056 COL ICSD Collection Code 16636 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - from Val Travetsch, Switzerland FORM Ti O2 = O2 Ti TITL Ueber die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: Ti O2, Sn O2, Ge O2 und Mg F2 REF Acta Crystallographica (1,1948-23,1967) ACCRA 9 (1956) 515-520 AUT Baur W H CELL a=4.594(3) b=4.594(3) c=2.959(2) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.306(1) 0.306(1) 0. WYCK f a ITF Ti 1 B=0.7 ITF O 1 B=0.7 REM REF (refinement of earlier measured intensity data) REM M PDF 21-1276 RVAL 0.076 COL ICSD Collection Code 23697 DATE Recorded Sep 24, 1986; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic, Verneuil grown, National Lead Co. FORM Ti O2 = O2 Ti TITL Gutile: Normal probability plot analysis and accurate measurement of crystal structure REF Journal of Chemical Physics JCPSA 55 (1971) 3206-3211 AUT Abrahams S C, Bernstein˙J˙L CELL a=4.594(0) b=4.594(0) c=2.959(0) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.25(0) Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30479(10) 0.30479(10) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0060 0.0060 0.0091 -0.0002 0.0000 0.0000 (1) (1) (4) (0) O 1 0.0047 0.0047 0.0081 -0.0020 0.0000 0.0000 (2) (2) (5) (1) REM TEM 298 REM M PDF 21-1276, R(isotropic)=0.0432 RVAL 0.029 COL ICSD Collection Code 24277 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic by hydrolysis of chlorides at 370 K for 3 h FORM Ti O2 = O2 Ti TITL Ueber die Umwandlungen des Titandioxyds REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 104 (1942) 358-374 REF Philosophical Magazine, Serie 6 (1901-1925) PHMAA 32 (1916) 505-518 AUT Schossberger F CELL a=4.589(1) b=4.589(1) c=2.954(3) à=90.0 á=90.0 ç=90.0 V=62.2 D=4.24(1) Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3 0.3 0. WYCK f a REM M PDF 21-1276 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24294 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic from Ti-sponge FORM Ti O2 = O2 Ti TITL Phase analysis studies on the titanium-oxygen system REF Acta Chemica Scandinavica (1-27,1973-42,1988) ACSAA 11 (1957) 1641-1652 AUT Andersson S, Collen˙B, Kuylenstierna˙U, Magneli˙A CELL a=4.593 b=4.593 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3 0.3 0. WYCK f a REM XDP (X-ray diffraction from a powder) REM M PDF 16-934, cell for TiO1.97: 4.603, 2.960 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24780 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic, commercial product, sintered at 1573 K for 13 h MINR Rutile group FORM Ti O2 = O2 Ti TITL Determination of the oxygen x parameter in rutile by neutron powder methods REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 701-702 AUT Sabine T M, Howard˙C˙J CELL a=4.592(0) b=4.592(0) c=2.959(0) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.24 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3051(2) 0.3051(2) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0065 0.0065 0.0121 0.0004 0.0000 0.0000 (6) (6) (24) (7) O 1 0.0051 0.0051 0.0088 -0.0021 0.0000 0.0000 (2) (2) (8) (4) REM NDP (neutron diffraction from a powder) REM M PDF 21-1276, R(isotropic)=0.113, R(Bragg)=0.045 RVAL 0.039 COL ICSD Collection Code 31321 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic, Verneuil grown (IBM research lab, Rueschlikon) MINR Rutile group FORM Ti O2 = O2 Ti TITL X-Ray charge density study of rutile (Ti O2) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 160 (1982) 187-203 AUT Gonschorek W CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30492(9) 0.30492(9) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0066 0.0066 0.0046 -0.0002 0.0000 0.0000 (1) (1) (1) (0) O 1 0.0052 0.0052 0.0040 -0.0016 0.0000 0.0000 (1) (1) (2) (2) REM M PDF 21-1276, 4 crystals measured, with multipole refinement cp. 31132 6 RVAL 0.020 COL ICSD Collection Code 31322 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL Neutron diffraction study of the thermal and oxygen position parameters in rutile REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 161 (1982) 1-5 AUT Gonschorek W, Feld˙R CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3048(1) 0.3048(1) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0069 0.0069 0.0044 0.0000 0.0000 0.0000 (5) (5) (5) (7) O 1 0.0054 0.0054 0.0041 -0.0020 0.0000 0.0000 (3) (3) (3) (3) REM NDS (neutron diffraction from a single crystal) REM M PDF 21-1276, all 159 independent reflections RVAL 0.036 COL ICSD Collection Code 31323 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL Neutron diffraction study of the thermal and oxygen position parameters in rutile REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 161 (1982) 1-5 AUT Gonschorek W, Feld˙R CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3048(1) 0.3048(1) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0069 0.0069 0.0043 0.0000 0.0000 0.0000 (5) (5) (5) (6) O 1 0.0053 0.0053 0.0041 -0.0020 0.0000 0.0000 (3) (3) (3) (2) REM NDS (neutron diffraction from a single crystal) REM M PDF 21-1276, data with F>1.41 omitted (120 of 159 data) RVAL 0.021 COL ICSD Collection Code 31324 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL Neutron diffraction study of the thermal and oxygen position parameters in rutile REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 161 (1982) 1-5 AUT Gonschorek W, Feld˙R CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3049(2) 0.3049(2) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0067 0.0067 0.0042 -0.0002 0.0000 0.0000 (6) (6) (8) (8) O 1 0.0052 0.0052 0.0040 -0.0020 0.0000 0.0000 (5) (5) (4) (2) REM NDS (neutron diffraction from a single crystal) REM M PDF 21-1276, data with F>1 omitted (83 of 159 data) RVAL 0.026 COL ICSD Collection Code 31325 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL Neutron diffraction study of the thermal and oxygen position parameters in rutile REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 161 (1982) 1-5 AUT Gonschorek W, Feld˙R CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3050(2) 0.3050(2) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0068 0.0068 0.0047 0.0000 0.0000 0.0000 (14) (14) (14) (9) O 1 0.0054 0.0054 0.0042 -0.0020 0.0000 0.0000 (9) (9) (7) (3) REM NDS (neutron diffraction from a single crystal) REM M PDF 21-1276, data with F>.71 omitted (54 of 159 data) RVAL 0.036 COL ICSD Collection Code 31326 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL X-Ray charge density study of rutile (Ti O2) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 160 (1982) 187-203 AUT Gonschorek W CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30491(5) 0.30491(5) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0067 0.0067 0.0048 -0.0001 0.0000 0.0000 (0) (0) (1) (0) O 1 0.0053 0.0053 0.0040 -0.0017 0.0000 0.0000 (1) (1) (1) (2) REM M PDF 21-1276, with refined multipole parameters, all 249 data RVAL 0.020 COL ICSD Collection Code 31327 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL X-Ray charge density study of rutile (Ti O2) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 160 (1982) 187-203 AUT Gonschorek W CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30491(7) 0.30491(7) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0067 0.0067 0.0048 -0.0001 0.0000 0.0000 (0) (0) (1) (0) O 1 0.0053 0.0053 0.0040 -0.0017 0.0000 0.0000 (1) (1) (1) (2) REM M PDF 21-1276, only data with d>0.5 A, 130 data of 249 RVAL 0.015 COL ICSD Collection Code 31328 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL X-Ray charge density study of rutile (Ti O2) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 160 (1982) 187-203 AUT Gonschorek W CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3050(1) 0.3050(1) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0069 0.0069 0.0050 -0.0003 0.0000 0.0000 (2) (2) (2) (1) O 1 0.0056 0.0056 0.0040 -0.0011 0.0000 0.0000 (2) (2) (4) (4) REM M PDF 21-1276, only data with d>0.71 A, 59 data of 249 RVAL 0.020 COL ICSD Collection Code 31329 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL X-Ray charge density study of rutile (Ti O2) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 160 (1982) 187-203 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 1981-1982 AUT Gonschorek W CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30485(5) 0.30485(5) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0073 0.0073 0.0050 -0.0002 0.0000 0.0000 (0) (0) (0) (0) O 1 0.0060 0.0060 0.0044 -0.0019 0.0000 0.0000 (0) (0) (1) (1) REM M PDF 21-1276, 299 data of 2nd ref., with multipole refinement RVAL 0.010 COL ICSD Collection Code 31330 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL X-Ray charge density study of rutile (Ti O2) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 160 (1982) 187-203 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 1981-1982 AUT Gonschorek W CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30490(9) 0.30490(9) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0073 0.0073 0.0049 -0.0002 0.0000 0.0000 (0) (0) (0) (0) O 1 0.0059 0.0059 0.0044 -0.0019 0.0000 0.0000 (1) (1) (1) (1) REM M PDF 21-1276, 299 data of 2nd reference, cp. 64987 RVAL 0.016 COL ICSD Collection Code 34372 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic from TiCl4 by hydrolysis, heated at 1073 K MINR Rutile group FORM Ti O2 = O2 Ti TITL Atomabstaende und Bindungswinkel im Rutil REF Naturwissenschaften NATWA 42 (1955) 295-296 AUT Baur W H CELL a=4.593(2) b=4.593(2) c=2.959(1) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.306(1) 0.306(1) 0. WYCK f a ITF Ti 1 B=0.7 ITF O 1 B=0.7 REM M PDF 21-1276, cp. 16636 RVAL 0.066 COL ICSD Collection Code 36412 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL Polyhedral thermal expansion in the Ti O2 polymorphs. Refinement of the crystal structure of Rutile and Brookite at high temperature REF Canadian Mineralogist CAMIA 17 (1979) 77-85 AUT Meagher E P, Lager˙G˙A CELL a=4.593(2) b=4.593(2) c=2.959(2) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3051(7) 0.3051(7) 0. WYCK f a ITF Ti 1 B=0.42(6) ITF O 1 B=0.60(6) REM TEM 298 REM M PDF 21-1276 RVAL 0.047 COL ICSD Collection Code 36413 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL Polyhedral thermal expansion in the Ti O2 polymorphs. Refinement of the crystal structure of Rutile and Brookite at high temperature REF Canadian Mineralogist CAMIA 17 (1979) 77-85 AUT Meagher E P, Lager˙G˙A CELL a=4.603(2) b=4.603(2) c=2.966(2) à=90.0 á=90.0 ç=90.0 V=62.8 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3045(9) 0.3045(9) 0. WYCK f a ITF Ti 1 B=0.86(9) ITF O 1 B=0.81(7) REM TEM 573 RVAL 0.056 COL ICSD Collection Code 36414 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL Polyhedral thermal expansion in the Ti O2 polymorphs. Refinement of the crystal structure of Rutile and Brookite at high temperature REF Canadian Mineralogist CAMIA 17 (1979) 77-85 AUT Meagher E P, Lager˙G˙A CELL a=4.616(3) b=4.616(3) c=2.977(2) à=90.0 á=90.0 ç=90.0 V=63.4 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3045(9) 0.3045(9) 0. WYCK f a ITF Ti 1 B=1.31(9) ITF O 1 B=1.29(7) REM TEM 873 RVAL 0.058 COL ICSD Collection Code 36415 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL Polyhedral thermal expansion in the Ti O2 polymorphs. Refinement of the crystal structure of Rutile and Brookite at high temperature REF Canadian Mineralogist CAMIA 17 (1979) 77-85 AUT Meagher E P, Lager˙G˙A CELL a=4.623(4) b=4.623(4) c=2.986(2) à=90.0 á=90.0 ç=90.0 V=63.8 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3052(8) 0.3052(8) 0. WYCK f a ITF Ti 1 B=1.59(8) ITF O 1 B=1.50(7) REM TEM 1173 RVAL 0.052 COL ICSD Collection Code 48129 DATE Recorded Nov 30, 1984; updated Jan 19, 1999 NAME Dititanium(III) dititanium(IV) oxide FORM Ti4 O7 = O7 Ti4 TITL Structural chemistry of magneli phases tin O(2n-1) (4< n <9 ) IV. Superstructure in Ti4 O7 at 140 K REF Journal of Solid State Chemistry JSSCB 53 (1984) 13-21 AUT Le Page Y, Marzio˙M CELL a=6.918(1) b=11.142(2) c=15.127(3) à=90.6(0) á=92.8(0) ç=91.4(0) V=1164.1 Z=10 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP110 ANX A2B2X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2i 0.13374(18) 0.89379(11) 0.00613(8) Ti 2 4.000 2i 0.36482(19) 0.68023(12) 0.03975(9) Ti 3 4.000 2i 0.32087(18) 0.80133(11) 0.80420(8) Ti 4 4.000 2i 0.42806(19) 0.42227(11) 0.15872(8) Ti 5 4.000 2i 0.47681(19) 0.30061(12) 0.39128(9) Ti 6 4.000 2i 0.24394(18) 0.52828(12) 0.35849(8) Ti 7 4.000 2i 0.27468(18) 0.41056(11) 0.58989(8) Ti 8 4.000 2i 0.04298(19) 0.62298(12) 0.56013(9) Ti 9 4.000 2i 0.07976(19) 0.50910(12) 0.78935(9) Ti 10 4.000 2i 0.15914(18) 0.28302(12) 0.23984(8) Ti 11 3.000 2i 0.11846(19) 0.39132(12) 0.00537(9) Ti 12 3.000 2i 0.35442(19) 0.18370(12) 0.03737(8) Ti 13 3.000 2i 0.32217(18) 0.29914(12) 0.80415(9) Ti 14 3.000 2i 0.43731(18) 0.92956(11) 0.15950(8) Ti 15 3.000 2i 0.51662(18) 0.19888(12) 0.60592(9) Ti 16 3.000 2i 0.22914(18) 0.02455(11) 0.35805(8) Ti 17 3.000 2i 0.27945(18) 0.90733(11) 0.59004(8) Ti 18 3.000 2i 0.04657(19) 0.12182(12) 0.56003(9) Ti 19 3.000 2i 0.07451(19) 0.00762(12) 0.79180(9) Ti 20 3.000 2i 0.15333(19) 0.78145(11) 0.23699(8) O 1 -2.000 2i 0.3285(7) 0.3139(4) 0.9441(3) O 2 -2.000 2i 0.1613(7) 0.8871(4) 0.8849(3) O 3 -2.000 2i 0.4254(7) 0.6960(4) 0.9118(3) O 4 -2.000 2i 0.3617(7) 0.4752(5) 0.8059(3) O 5 -2.000 2i 0.6059(7) 0.2708(4) 0.8345(3) O 6 -2.000 2i 0.0911(8) 0.7214(5) 0.0217(3) O 7 -2.000 2i 0.3356(7) 0.5083(5) 0.0585(3) O 8 -2.000 2i 0.7291(7) 0.1089(5) 0.5461(3) O 9 -2.000 2i 0.5390(8) 0.6877(5) 0.4832(3) O 10 -2.000 2i 0.8188(7) 0.4923(4) 0.5173(3) O 11 -2.000 2i 0.7578(8) 0.2761(5) 0.4029(4) O 12 -2.000 2i 0.0126(7) 0.0704(4) 0.4326(3) O 13 -2.000 2i 0.4980(8) 0.5178(5) 0.6249(3) O 14 -2.000 2i 0.7384(8) 0.3130(5) 0.6582(3) O 15 -2.000 2i 0.1430(7) 0.9111(4) 0.1419(3) O 16 -2.000 2i 0.9498(7) 0.4896(5) 0.0804(3) O 17 -2.000 2i 0.2079(7) 0.2968(4) 0.1139(3) O 18 -2.000 2i 0.1459(7) 0.0735(4) 0.0031(3) O 19 -2.000 2i 0.4149(7) 0.8743(5) 0.0325(3) O 20 -2.000 2i 0.8781(7) 0.3144(5) 0.2224(3) O 21 -2.000 2i 0.1317(7) 0.1078(4) 0.2591(3) O 22 -2.000 2i 0.5288(7) 0.7119(5) 0.7472(3) O 23 -2.000 2i 0.3538(7) 0.2870(5) 0.6858(3) O 24 -2.000 2i 0.6228(7) 0.0922(5) 0.7141(3) O 25 -2.000 2i 0.5688(7) 0.8757(4) 0.6057(3) O 26 -2.000 2i 0.8152(7) 0.6674(5) 0.6349(3) O 27 -2.000 2i 0.3057(7) 0.1212(4) 0.8238(3) O 28 -2.000 2i 0.5459(7) 0.9142(4) 0.8582(3) O 29 -2.000 2i 0.9426(7) 0.5072(4) 0.3444(3) O 30 -2.000 2i 0.7363(7) 0.0850(4) 0.2825(3) O 31 -2.000 2i 0.0098(7) 0.8920(5) 0.3153(3) O 32 -2.000 2i 0.9461(7) 0.6751(5) 0.2018(3) O 33 -2.000 2i 0.2167(7) 0.4740(4) 0.2313(3) O 34 -2.000 2i 0.6813(7) 0.9138(5) 0.4231(3) O 35 -2.000 2i 0.9324(7) 0.7073(5) 0.4601(3) WYCK i55 ITF Ti 1 B=0.095(24) ITF Ti 2 B=0.36(3) ITF Ti 3 B=0.102(25) ITF Ti 4 B=0.23(3) ITF Ti 5 B=0.33(3) ITF Ti 6 B=0.24(3) ITF Ti 7 B=0.135(24) ITF Ti 8 B=0.41(3) ITF Ti 9 B=0.39(3) ITF Ti 10 B=0.25(3) ITF Ti 11 B=0.46(3) ITF Ti 12 B=0.26(3) ITF Ti 13 B=0.29(3) ITF Ti 14 B=0.17(3) ITF Ti 15 B=0.28(3) ITF Ti 16 B=0.20(3) ITF Ti 17 B=0.213(25) ITF Ti 18 B=0.41(3) ITF Ti 19 B=0.31(3) ITF Ti 20 B=0.26(3) ITF O 1 B=0.49(8) ITF O 2 B=0.52(8) ITF O 3 B=0.35(8) ITF O 4 B=0.63(8) ITF O 5 B=0.34(8) ITF O 6 B=0.72(9) ITF O 7 B=0.69(8) ITF O 8 B=0.55(8) ITF O 9 B=0.81(9) ITF O 10 B=0.42(8) ITF O 11 B=0.87(9) ITF O 12 B=0.53(8) ITF O 13 B=0.67(8) ITF O 14 B=0.71(8) ITF O 15 B=0.42(8) ITF O 16 B=0.60(8) ITF O 17 B=0.45(8) ITF O 18 B=0.30(8) ITF O 19 B=0.49(8) ITF O 20 B=0.59(8) ITF O 21 B=0.39(8) ITF O 22 B=0.52(8) ITF O 23 B=0.54(8) ITF O 24 B=0.62(8) ITF O 25 B=0.25(8) ITF O 26 B=0.46(8) ITF O 27 B=0.19(8) ITF O 28 B=0.21(8) ITF O 29 B=0.36(8) ITF O 30 B=0.26(8) ITF O 31 B=0.56(8) ITF O 32 B=0.63(8) ITF O 33 B=0.37(8) ITF O 34 B=0.53(8) ITF O 35 B=0.52(8) REM TEM 140 REM M PDF 18-1402 ? RVAL 0.044 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 48130 DATE Recorded Nov 30, 1984; updated Jan 19, 1999 NAME Dititanium(III) dititanium(IV) oxide FORM Ti4 O7 = O7 Ti4 TITL Structural chemistry of magneli phases tin O(2n-1) (4< n <9 ) IV. Superstructure in Ti4 O7 at 140 K REF Journal of Solid State Chemistry JSSCB 53 (1984) 13-21 AUT Le Page Y, Marzio˙M CELL a=5.626(1) b=7.202(1) c=20.260(4) à=67.9(0) á=57.7(0) ç=109.7(0) V=467.2 Z=4 SGR I -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aI44 ANX A2B2X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4i 0.01623(8) 0.04010(6) 0.065650(23) Ti 2 4.000 4i 0.09261(9) 0.04084(6) 0.204340(23) Ti 3 3.000 4i 0.03165(8) 0.52671(6) 0.068270(22) Ti 4 3.000 4i 0.08833(8) 0.55111(6) 0.193790(23) O 1 -2.000 4i 0.8895(4) 0.6604(3) 0.14219(10) O 2 -2.000 4i 0.0583(4) 0.3288(3) 0.01655(10) O 3 -2.000 4i 0.0221(4) 0.2993(3) 0.16871(10) O 4 -2.000 4i 0.6336(4) 0.8480(3) 0.07434(10) O 5 -2.000 4i 0.6171(4) 0.8346(3) 0.22258(10) O 6 -2.000 4i 0.3938(4) 0.1728(3) 0.06198(10) O 7 -2.000 4i 0.4435(4) 0.1748(3) 0.19785(10) WYCK i11 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0036 0.0033 0.0031 0.0025 -0.0027 -0.0022 (1) (1) (1) (1) (1) (1) Ti 2 0.0032 0.0034 0.0031 0.0024 -0.0025 -0.0022 (1) (1) (1) (1) (1) (1) Ti 3 0.0032 0.0032 0.0027 0.0023 -0.0022 -0.0019 (1) (1) (1) (1) (1) (1) Ti 4 0.0027 0.0031 0.0030 0.0021 -0.0021 -0.0020 (1) (1) (1) (1) (1) (1) O 1 0.0044 0.0044 0.0039 0.0031 -0.0031 -0.0027 (5) (5) (4) (4) (4) (4) O 2 0.0062 0.0049 0.0054 0.0043 -0.0048 -0.0038 (5) (5) (5) (4) (4) (4) O 3 0.0043 0.0039 0.0045 0.0030 -0.0034 -0.0028 (5) (5) (4) (4) (4) (4) O 4 0.0035 0.0047 0.0041 0.0025 -0.0030 -0.0030 (5) (5) (4) (4) (4) (4) O 5 0.0041 0.0039 0.0038 0.0027 -0.0029 -0.0026 (5) (5) (4) (4) (4) (4) O 6 0.0036 0.0048 0.0040 0.0027 -0.0029 -0.0029 (5) (5) (4) (4) (4) (4) O 7 0.0043 0.0047 0.0045 0.0030 -0.0035 -0.0029 (5) (5) (4) (4) (4) (4) REM Tem 115 RVAL 0.024 COL ICSD Collection Code 48131 DATE Recorded Nov 30, 1984; updated Jan 19, 1999 NAME Dititanium(III) dititanium(IV) oxide FORM Ti4 O7 = O7 Ti4 TITL Structural chemistry of magneli phases tin O(2n-1) (4< n <9 ) IV. Superstructure in Ti4 O7 at 140 K REF Journal of Solid State Chemistry JSSCB 53 (1984) 13-21 AUT Le Page Y, Marzio˙M CELL a=5.597(1) b=7.125(1) c=20.429(5) à=67.7(0) á=57.2(0) ç=108.8(0) V=465.3 Z=4 SGR I -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aI44 ANX A2B2X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4i 0.02005(14) 0.02026(10) 0.06617(4) Ti 2 4.000 4i 0.08430(14) 0.0397(1) 0.20133(4) Ti 3 3.000 4i 0.02777(14) 0.52717(10) 0.06279(4) Ti 4 3.000 4i 0.07998(14) 0.53775(10) 0.20114(4) O 1 -2.000 4i 0.9119(6) 0.6607(4) 0.13898(15) O 2 -2.000 4i 0.0623(6) 0.3324(4) 0.01525(16) O 3 -2.000 4i 0.0341(6) 0.3165(4) 0.16423(15) O 4 -2.000 4i 0.6115(6) 0.8335(4) 0.08140(16) O 5 -2.000 4i 0.6238(6) 0.8428(4) 0.22382(15) O 6 -2.000 4i 0.4138(6) 0.1768(4) 0.05780(16) O 7 -2.000 4i 0.4423(6) 0.1729(4) 0.19843(15) WYCK i11 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0060 0.0059 0.0059 0.0042 -0.0047 -0.0039 (2) (2) (2) (2) (2) (2) Ti 2 0.0059 0.0059 0.0067 0.0041 -0.0048 -0.0042 (2) (2) (2) (2) (2) (2) Ti 3 0.0061 0.0060 0.0057 0.0041 -0.0045 -0.0038 (2) (2) (2) (2) (2) (2) Ti 4 0.0051 0.0053 0.0060 0.0034 -0.0041 -0.0037 (2) (2) (2) (2) (2) (2) O 1 0.0073 0.0063 0.0066 0.0047 -0.0055 -0.0046 (8) (8) (7) (7) (7) (7) O 2 0.0097 0.0075 0.0088 0.0065 -0.0077 -0.0060 (8) (8) (8) (7) (7) (7) O 3 0.0061 0.0058 0.0061 0.0041 -0.0049 -0.0038 (8) (7) (7) (7) (7) (7) O 4 0.0059 0.0080 0.0069 0.0039 -0.0046 -0.0047 (8) (8) (7) (7) (7) (7) O 5 0.0062 0.0062 0.0059 0.0040 -0.0046 -0.0039 (8) (8) (7) (7) (7) (7) O 6 0.0060 0.0081 0.0074 0.0040 -0.0052 -0.0048 (8) (8) (7) (7) (7) (7) O 7 0.0060 0.0065 0.0065 0.0037 -0.0048 -0.0038 (8) (8) (7) (7) (7) (7) REM Tem 298 RVAL 0.011 COL ICSD Collection Code 200391 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL An electron-diffraction investigation of titanium dioxide in thin films REF Kristallografiya KRISA 22 (1977) 1253-1258 AUT Khitrova V I, Bundule˙M˙F, Pinsker˙Z˙G CELL a=4.590 b=4.590 c=2.960 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.327(4) 0.327(4) 0. WYCK f a ITF Ti 1 B=0.38 ITF O 1 B=0.98 REM EDS (electron diffraction from a single crystal) REM M PDF 16-934 RVAL 0.146 COL ICSD Collection Code 39166 DATE Recorded Dec 3, 1986; updated Jan 19, 1999 NAME Titanium oxide - at 300 K MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL High temperature structures of the rutile-type oxides, Ti O2 and Sn O2. REF Yogyo Kyokai Shi (= Journal of the Ceramic Assoc. of Japan) YGKSA 92 (1984) 219-223 AUT Seki H, Ishizawa˙N, Mizutani˙N, Kato˙M CELL a=4.593(0) b=4.593(0) c=2.957(0) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30492(8) 0.30492(8) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0075 0.0075 0.0049 -0.0002 0.0000 0.0000 (1) (1) (1) (0) O 1 0.0060 0.0060 0.0043 -0.0020 0.0000 0.0000 (1) (1) (1) (1) REM TEM 300 REM M PDF 21-1276 RVAL 0.020 COL ICSD Collection Code 39167 DATE Recorded Dec 3, 1986; updated Jan 19, 1999 NAME Titanium oxide - at 520 K MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL High temperature structures of the rutile-type oxides, Ti O2 and Sn O2. REF Yogyo Kyokai Shi (= Journal of the Ceramic Assoc. of Japan) YGKSA 92 (1984) 219-223 AUT Seki H, Ishizawa˙N, Mizutani˙N, Kato˙M CELL a=4.602(0) b=4.602(0) c=2.965(0) à=90.0 á=90.0 ç=90.0 V=62.8 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30510(9) 0.30510(9) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0114 0.0114 0.0076 -0.0002 0.0000 0.0000 (1) (1) (1) (0) O 1 0.0092 0.0092 0.0068 -0.0035 0.0000 0.0000 (1) (1) (1) (1) REM TEM 520 RVAL 0.020 COL ICSD Collection Code 39168 DATE Recorded Dec 3, 1986; updated Jan 19, 1999 NAME Titanium oxide - at 630 K MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL High temperature structures of the rutile-type oxides, Ti O2 and Sn O2. REF Yogyo Kyokai Shi (= Journal of the Ceramic Assoc. of Japan) YGKSA 92 (1984) 219-223 AUT Seki H, Ishizawa˙N, Mizutani˙N, Kato˙M CELL a=4.604(0) b=4.604(0) c=2.968(0) à=90.0 á=90.0 ç=90.0 V=62.9 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3052(1) 0.3052(1) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0134 0.0134 0.0089 -0.0003 0.0000 0.0000 (1) (1) (1) (1) O 1 0.0111 0.0111 0.0079 -0.0044 0.0000 0.0000 (1) (1) (2) (2) REM TEM 630 RVAL 0.022 COL ICSD Collection Code 39169 DATE Recorded Dec 3, 1986; updated Jan 19, 1999 NAME Titanium oxide - at 790 K MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL High temperature structures of the rutile-type oxides, Ti O2 and Sn O2. REF Yogyo Kyokai Shi (= Journal of the Ceramic Assoc. of Japan) YGKSA 92 (1984) 219-223 AUT Seki H, Ishizawa˙N, Mizutani˙N, Kato˙M CELL a=4.611(0) b=4.611(0) c=2.973(0) à=90.0 á=90.0 ç=90.0 V=63.2 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3053(1) 0.3053(1) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0163 0.0163 0.0110 -0.0003 0.0000 0.0000 (1) (1) (1) (1) O 1 0.0139 0.0139 0.0097 -0.0055 0.0000 0.0000 (2) (2) (2) (2) REM TEM 790 RVAL 0.024 COL ICSD Collection Code 39170 DATE Recorded Dec 3, 1986; updated Jan 19, 1999 NAME Titanium oxide - at 940 K MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL High temperature structures of the rutile-type oxides, Ti O2 and Sn O2. REF Yogyo Kyokai Shi (= Journal of the Ceramic Assoc. of Japan) YGKSA 92 (1984) 219-223 AUT Seki H, Ishizawa˙N, Mizutani˙N, Kato˙M CELL a=4.618(0) b=4.618(0) c=2.979(0) à=90.0 á=90.0 ç=90.0 V=63.5 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3054(1) 0.3054(1) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0195 0.0195 0.0133 -0.0004 0.0000 0.0000 (1) (1) (1) (1) O 1 0.0167 0.0167 0.0122 -0.0063 0.0000 0.0000 (2) (2) (2) (3) REM TEM 940 RVAL 0.025 COL ICSD Collection Code 39171 DATE Recorded Dec 3, 1986; updated Jan 19, 1999 NAME Titanium oxide - at 1145 K MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL High temperature structures of the rutile-type oxides, Ti O2 and Sn O2. REF Yogyo Kyokai Shi (= Journal of the Ceramic Assoc. of Japan) YGKSA 92 (1984) 219-223 AUT Seki H, Ishizawa˙N, Mizutani˙N, Kato˙M CELL a=4.626(0) b=4.626(0) c=2.986(0) à=90.0 á=90.0 ç=90.0 V=63.9 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3055(2) 0.3055(2) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0234 0.0234 0.0159 -0.0005 0.0000 0.0000 (1) (1) (1) (1) O 1 0.0207 0.0207 0.0153 -0.0073 0.0000 0.0000 (2) (2) (3) (3) REM TEM 1145 RVAL 0.028 COL ICSD Collection Code 39172 DATE Recorded Dec 3, 1986; updated Jan 19, 1999 NAME Titanium oxide - at 1280 K MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL High temperature structures of the rutile-type oxides, Ti O2 and Sn O2. REF Yogyo Kyokai Shi (= Journal of the Ceramic Assoc. of Japan) YGKSA 92 (1984) 219-223 AUT Seki H, Ishizawa˙N, Mizutani˙N, Kato˙M CELL a=4.633(0) b=4.633(0) c=2.991(0) à=90.0 á=90.0 ç=90.0 V=64.2 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3056(2) 0.3056(2) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0266 0.0266 0.0184 -0.0006 0.0000 0.0000 (2) (2) (2) (2) O 1 0.0237 0.0237 0.0182 -0.0086 0.0000 0.0000 (3) (3) (3) (4) REM TEM 1280 RVAL 0.032 COL ICSD Collection Code 62677 DATE Recorded Jul 15, 1988; updated Jan 19, 1999 NAME Titanium dioxide MINR Rutile - synthetic, Verneuil grown (Djevahirdjian SA) MINR Rutile group FORM Ti O2 = O2 Ti TITL Charge densitiy in rutile, Ti O2. REF Acta Crystallographica B (39,1983-) ASBSD 43 (1987) 251-257 AUT Restori R, Schwarzenbach˙D, Schneider˙J˙R CELL a=4.593(1) b=4.593(1) c=2.958(0) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30471(6) 0.30471(6) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0070 0.0070 0.0049 -0.0001 0.0000 0.0000 (0) (0) (0) (0) O 1 0.0057 0.0057 0.0044 -0.0020 0.0000 0.0000 (1) (1) (1) (1) REM M PDF 21-1276, also anharmonic Gram-Charlier expansion calc. RVAL 0.011 COL ICSD Collection Code 62678 DATE Recorded Jul 15, 1988; updated Jan 19, 1999 NAME Titanium dioxide MINR Rutile - synthetic, Verneuil grown (Djevahirdjian SA) MINR Rutile group FORM Ti O2 = O2 Ti TITL Charge densitiy in rutile, Ti O2. REF Acta Crystallographica B (39,1983-) ASBSD 43 (1987) 251-257 AUT Restori R, Schwarzenbach˙D, Schneider˙J˙R CELL a=4.593(1) b=4.593(1) c=2.958(0) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30493(3) 0.30493(3) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0073 0.0073 0.0052 -0.0001 0.0000 0.0000 (0) (0) (0) (0) O 1 0.0059 0.0059 0.0047 -0.0020 0.0000 0.0000 (1) (1) (0) (1) REM M PDF 21-1276, also anharmonic Gram-Charlier expansion calc. RVAL 0.010 COL ICSD Collection Code 62679 DATE Recorded Jul 15, 1988; updated Jan 19, 1999 NAME Titanium dioxide MINR Rutile - natural MINR Rutile group FORM Ti O2 = O2 Ti TITL Charge densitiy in rutile, Ti O2. REF Acta Crystallographica B (39,1983-) ASBSD 43 (1987) 251-257 AUT Restori R, Schwarzenbach˙D, Schneider˙J˙R CELL a=4.582(2) b=4.582(2) c=2.953(1) à=90.0 á=90.0 ç=90.0 V=62.0 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30473(4) 0.30473(4) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0036 0.0036 0.0026 -0.0000 0.0000 0.0000 (0) (0) (0) (0) O 1 0.0035 0.0035 0.0030 -0.0009 0.0000 0.0000 (0) (0) (0) (0) REM TEM 100 REM M PDF 21-1276, also anharmonic Gram-Charlier expansion calculated RVAL 0.010 COL ICSD Collection Code 202240 DATE Recorded Dec 19, 1988; updated Jan 19, 1999 NAME Titanium dioxide MINR Rutile - synthetic from commercial anatase at 1123 K for 12 h MINR Rutile group FORM Ti O2 = O2 Ti TITL Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295K REF Journal of the American Chemical Society JACSA 109 (1987) 3639-3646 AUT Burdett J K, Hughbanks˙T, Miller˙G˙J, Richardson˙J˙W, Smith˙J˙V CELL a=4.593(0) b=4.593(0) c=2.959(0) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30476(6) 0.30476(6) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0055 0.0055 0.0045 -0.0003 0.0000 0.0000 (2) (2) (3) (3) O 1 0.0057 0.0057 0.0044 -0.0019 0.0000 0.0000 (1) (1) (1) (1) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 295K REM M PDF 16-934, time-of-flight measurements RVAL 0.034 COL ICSD Collection Code 202241 DATE Recorded Dec 19, 1988; updated Jan 19, 1999 NAME Titanium dioxide MINR Rutile - synthetic from commercial anatase at 1123 K for 12 h MINR Rutile group FORM Ti O2 = O2 Ti TITL Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295K REF Journal of the American Chemical Society JACSA 109 (1987) 3639-3646 AUT Burdett J K, Hughbanks˙T, Miller˙G˙J, Richardson˙J˙W, Smith˙J˙V CELL a=4.587(0) b=4.587(0) c=2.954(0) à=90.0 á=90.0 ç=90.0 V=62.1 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30469(6) 0.30469(6) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0012 0.0012 0.0011 -0.0002 0.0000 0.0000 (2) (2) (2) (2) O 1 0.0031 0.0031 0.0026 -0.0009 0.0000 0.0000 (1) (1) (1) (1) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 15K REM M PDF 16-934 RVAL 0.032 COL ICSD Collection Code 33837 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.592(0) b=4.592(0) c=2.957(0) à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30499(8) 0.30499(8) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0071 0.0071 0.0095 -0.0001 0.0000 0.0000 (1) (1) (2) (0) O 1 0.0058 0.0058 0.0078 -0.0019 0.0000 0.0000 (1) (1) (3) (1) REM TEM 298 REM M PDF 21-1276 REM M Thermal expansion coeff. (*10›6/C): a: 8.9(1), c: 11.1(1) RVAL 0.027 COL ICSD Collection Code 33838 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.600(0) b=4.600(0) c=2.965(0) à=90.0 á=90.0 ç=90.0 V=62.8 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3053(3) 0.3053(3) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0127 0.0127 0.0182 0.0001 0.0000 0.0000 (5) (5) (11) (1) O 1 0.0109 0.0109 0.0154 -0.0028 0.0000 0.0000 (6) (6) (15) (4) REM TEM 523 RVAL 0.052 COL ICSD Collection Code 33839 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.608(0) b=4.608(0) c=2.974(1) à=90.0 á=90.0 ç=90.0 V=63.2 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3056(2) 0.3056(2) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0162 0.0162 0.0255 -0.0002 0.0000 0.0000 (4) (4) (9) (1) O 1 0.0139 0.0139 0.0229 -0.0046 0.0000 0.0000 (5) (5) (14) (4) REM TEM 733 RVAL 0.044 COL ICSD Collection Code 33840 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.617(1) b=4.617(1) c=2.980(1) à=90.0 á=90.0 ç=90.0 V=63.5 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3057(3) 0.3057(3) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0202 0.0202 0.0319 0.0000 0.0000 0.0000 (5) (5) (11) (2) O 1 0.0180 0.0180 0.0297 -0.0054 0.0000 0.0000 (7) (7) (18) (5) REM TEM 943 RVAL 0.047 COL ICSD Collection Code 33841 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.625(0) b=4.625(0) c=2.988(1) à=90.0 á=90.0 ç=90.0 V=63.9 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3056(3) 0.3056(3) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0218 0.0218 0.0358 -0.0003 0.0000 0.0000 (4) (4) (10) (1) O 1 0.0192 0.0192 0.0334 -0.0077 0.0000 0.0000 (6) (6) (16) (4) REM TEM 1163 RVAL 0.034 COL ICSD Collection Code 33842 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.634(0) b=4.634(0) c=2.992(0) à=90.0 á=90.0 ç=90.0 V=64.3 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3056(2) 0.3056(2) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0260 0.0260 0.0401 -0.0004 0.0000 0.0000 (2) (2) (5) (1) O 1 0.0224 0.0224 0.0380 -0.0088 0.0000 0.0000 (4) (4) (10) (4) REM TEM 1333 RVAL 0.052 COL ICSD Collection Code 33843 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.639(0) b=4.639(0) c=2.997(0) à=90.0 á=90.0 ç=90.0 V=64.5 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3056(3) 0.3056(3) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0277 0.0277 0.0441 -0.0004 0.0000 0.0000 (3) (3) (7) (2) O 1 0.0250 0.0250 0.0412 -0.0093 0.0000 0.0000 (5) (5) (14) (5) REM TEM 1463 RVAL 0.055 COL ICSD Collection Code 33844 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.645(0) b=4.645(0) c=3.002(0) à=90.0 á=90.0 ç=90.0 V=64.8 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3061(3) 0.3061(3) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0311 0.0311 0.0494 -0.0003 0.0000 0.0000 (3) (3) (7) (2) O 1 0.0287 0.0287 0.0485 -0.0108 0.0000 0.0000 (5) (5) (14) (5) REM TEM 1623 RVAL 0.054 COL ICSD Collection Code 33845 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.650(0) b=4.650(0) c=3.006(0) à=90.0 á=90.0 ç=90.0 V=65.0 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3060(3) 0.3060(3) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0326 0.0326 0.0513 -0.0004 0.0000 0.0000 (3) (3) (7) (2) O 1 0.0296 0.0296 0.0509 -0.0107 0.0000 0.0000 (6) (6) (15) (6) REM TEM 1753 RVAL 0.057 COL ICSD Collection Code 33846 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic MINR Rutile group FORM Ti O2 = O2 Ti TITL The crystal structure of rutile as a function of temperature up to 1600 degrees C REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 194 (1991) 305-313 AUT Sugiyama K, Takeuchi˙Y CELL a=4.657(1) b=4.657(1) c=3.009(0) à=90.0 á=90.0 ç=90.0 V=65.3 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.3063(4) 0.3063(4) 0. WYCK f a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ti 1 0.0353 0.0353 0.0547 -0.0008 0.0000 0.0000 (5) (5) (12) (3) O 1 0.0323 0.0323 0.0544 -0.0117 0.0000 0.0000 (9) (9) (23) (10) REM TEM 1883 RVAL 0.080 COL ICSD Collection Code 63710 DATE Recorded Aug 20, 1992; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile - synthetic, commercial product, sintered at 1573 K for 13 h MINR Rutile group FORM Ti O2 = O2 Ti TITL Structural and Thermal Parameters for Rutile and Anatase REF Acta Crystallographica B (39,1983-) ASBSD 47 (1991) 462-468 AUT Howard C J, Sabine˙T˙M, Dickson˙F CELL a=4.594 b=4.594 c=2.959 à=90.0 á=90.0 ç=90.0 V=62.4 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.30478(6) 0.30478(6) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0068 0.0068 0.0046 -0.0004 0.0000 0.0000 (3) (3) (5) (3) O 1 0.0052 0.0052 0.0035 -0.0020 0.0000 0.0000 (1) (1) (2) (2) REM RVP REM NDP (neutron diffraction from a powder) REM M PDF 21-1276, R(Bragg)=0.067 RVAL 0.045 COL ICSD Collection Code 69331 DATE Recorded Aug 20, 1992; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL Electronic and structural properties of TiO2 in the rutile structure REF Solid State Communications SSCOA 76 (1990) 635-638 Issue 5 AUT Glassford K M, Troullier˙N, Martins˙J˙L, Chelikowsky˙J˙R CELL a=4.670 b=4.670 c=2.970 à=90.0 á=90.0 ç=90.0 V=64.8 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.305 0.305 0. WYCK f a REM THE (structure thoretically calculated) REM M PDF 16-934 TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 66650 DATE Recorded Jan 19, 1994; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL Structural and electronic properties of titanium dioxide REF Physical Review, Serie 3. B - Condensed Matter (18,1978-) PRBMD 46 (1992) 1284-1298 AUT Glassford K M, Chelikowsky˙J˙R CELL a=4.653 b=4.653 c=2.965 à=90.0 á=90.0 ç=90.0 V=64.2 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.305 0.305 0. WYCK f a REM THE (structure thoretically calculated) REM M PDF 16-934 TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 74532 DATE Recorded Oct 17, 1995; updated Jan 19, 1999 NAME Titanium oxide MINR Rutile MINR Rutile group FORM Ti O2 = O2 Ti TITL Crystal-structure calculation with distorted ions REF Physical Review, Serie 3. B - Condensed Matter (18,1978-) PRBMD 48 (1993) 2889-2908 AUT Lacks D J, Gordon˙R˙G CELL a=4.508 b=4.508 c=3.027 à=90.0 á=90.0 ç=90.0 V=61.5 D=4.26 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 2a 0. 0. 0. O 1 -2.000 4f 0.306 0.306 0. WYCK f a REM THE (structure thoretically calculated) REM M PDF 21-1276 TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 74849 DATE Recorded Oct 17, 1995; updated Jan 19, 1999 NAME Titanium(II) oxide - HT FORM Ti O = O Ti TITL Eine neue Hochtemperaturform von TiO: H-TiO REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 620 (1994) 1175-1178 AUT Moehr S, Mueller-Buschbaum˙Hk CELL a=3.031(1) b=3.031(1) c=3.238(1) à=90.0 á=90.0 ç=120.0 V=25.8 Z=1 SGR P -6 m 2 (187) - hexagonal CLAS -6m2 (Hermann-Mauguin) - D3h (Schoenflies) PRS hP2 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 2.000 1e 2/3 1/3 0. O 1 -2.000 1b 0. 0. 1/2 WYCK e b ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ti 1 0.4280 0.4280 0.3370 0.2140 0.0000 0.0000 (20) (20) (20) (10) O 1 0.6890 0.6890 0.7300 0.3440 0.0000 0.0000 (90) (90) (100) (50) REM F The sample in fact was Ti B2, see entry 78847 RVAL 0.032 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 80843 DATE Recorded May 13, 1997; updated Jan 19, 1999 NAME Titanium dioxide MINR Rutile - synthetic MINR Rutile group FORM Ti0.992 O2 = O2 Ti.992 TITL H in rutile-type compounds:I.Single-crystal neutron and X-ray diffraction study of H in rutile REF American Mineralogist AMMIA 80 (1995) 448-453 AUT Swope R J, Smyth˙J˙R, Larson˙A˙C CELL a=4.592(0) b=4.592(0) c=2.957(0) à=90.0 á=90.0 ç=90.0 V=62.4 Z=2 SGR P 42/m n m (136) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP6 ANX AX2 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.032 2a 0. 0. 0. 0.992(5) O 1 -2.000 4f 0.30496(8) 0.30496(8) 0. WYCK f a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti 1 0.0068 0.0068 0.0050 -0.0001 0.0000 0.0000 (1) (1) (1) (0) O 1 0.0054 0.0054 0.0047 -0.0016 0.0000 0.0000 (1) (1) (1) (2) REM TEM 300 RVAL 0.014