COL ICSD Collection Code 1950 DATE Recorded Jan 1, 1980 NAME DILANTHANUM DITITANIUM OXIDE FORM La2 Ti2 O7 = La2 O7 Ti2 TITL Dititanate de lanthane REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 2129-2130 AUT Gasperin M CELL a=7.800(3) b=13.011(4) c=5.546(2) à=90.0 á=90.0 ç=98.6(0) V=556.5 Z=4 SGR P 1 1 21 (4) - monoclinic CLAS 2 (Hermann-Mauguin) - C2 (Schoenflies) PRS mP44 ANX A2B2X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 2a 0.2789(3) 0.1138(2) 1/4 La 2 3.000 2a 0.7741(3) 0.0993(2) 0.2543(6) La 3 3.000 2a 0.3502(3) 0.3909(2) 0.8026(6) La 4 3.000 2a 0.8525(3) 0.4164(2) 0.8413(6) Ti 1 4.000 2a 0.0320(9) 0.1191(5) 0.7630(16) Ti 2 4.000 2a 0.5271(9) 0.1200(5) 0.7598(16) Ti 3 4.000 2a 0.0780(9) 0.3228(5) 0.2946(15) Ti 4 4.000 2a 0.5833(9) 0.3263(5) 0.2975(15) O 1 -2.000 2a 0.776(3) 0.109(2) 0.799(5) O 2 -2.000 2a 0.275(4) 0.090(2) 0.698(5) O 3 -2.000 2a 0.030(3) 0.016(2) 0.024(6) O 4 -2.000 2a 0.479(3) 0.020(2) 0.026(5) O 5 -2.000 2a 0.098(3) 0.226(2) 0.969(6) O 6 -2.000 2a 0.517(3) 0.229(2) 0.963(5) O 7 -2.000 2a 0.033(3) 0.187(2) 0.460(5) O 8 -2.000 2a 0.559(3) 0.189(2) 0.455(5) O 9 -2.000 2a 0.089(4) 0.409(2) 0.554(3) O 10 -2.000 2a 0.613(4) 0.398(2) 0.569(6) O 11 -2.000 2a 0.121(3) 0.432(2) 0.078(5) O 12 -2.000 2a 0.599(3) 0.440(2) 0.089(5) O 13 -2.000 2a 0.327(3) 0.312(1) 0.323(4) O 14 -2.000 2a 0.825(3) 0.300(2) 0.221(5) WYCK a22 ITF La 1 B=0.4(2) ITF La 2 B=0.5(2) ITF La 3 B=0.4(2) ITF La 4 B=0.4(2) ITF Ti 1 B=0.3(2) ITF Ti 2 B=0.3(2) ITF Ti 3 B=0.5(2) ITF Ti 4 B=0.5(2) ITF O 1 B=0.4(2) ITF O 2 B=0.8(2) ITF O 3 B=0.5(2) ITF O 4 B=0.5(2) ITF O 5 B=0.7(2) ITF O 6 B=0.5(2) ITF O 7 B=0.5(2) ITF O 8 B=0.5(2) ITF O 9 B=0.4(2) ITF O 10 B=0.7(2) ITF O 11 B=0.4(2) ITF O 12 B=0.3(2) ITF O 13 B=0.1(2) ITF O 14 B=0.8(2) RVAL 0.075 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 4132 DATE Recorded Jan 1, 1980; updated Apr 16, 1985 NAME Dilanthanum dititanium oxide FORM La2 Ti2 O7 = La2 O7 Ti2 TITL Zur Kristallstruktur von La2 Ti2 O7 REF Journal of Inorganic and Nuclear Chemistry JINCA 37 (1975) 1879-1881 AUT Scheunemann K, Mueller-Buschbaum˙H CELL a=25.745 b=7.810 c=5.547 à=90.0 á=90.0 ç=90.0 V=1115.3 Z=8 SGR P n a 21 (33) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP88 ANX A2B2X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Ti 1 4.000 4a 0.0922 0.1364 0.7844 Ti 2 4.000 4a 0.1943 0.1355 0.2507 Ti 3 4.000 4a 0.312 0.115 0.7608 Ti 4 4.000 4a 0.4169 0.1204 0.296 La 1 3.000 4a 0.0557 0.3788 0.3024 La 2 3.000 4a 0.2024 0.3721 0.7507 La 3 3.000 4a 0.3088 3/8 1/4 La 4 3.000 4a 0.4589 0.3728 0.8383 O 1 -2.000 4a 0.035 0.134 0.577 O 2 -2.000 4a 0.048 0.121 0.041 O 3 -2.000 4a 0.099 0.378 0.806 O 4 -2.000 4a 0.14 0.145 0.455 O 5 -2.000 4a 0.154 0.119 0.957 O 6 -2.000 4a 0.207 0.366 0.186 O 7 -2.000 4a 0.248 0.135 0.504 O 8 -2.000 4a 0.258 0.103 0.009 O 9 -2.000 4a 0.301 0.379 0.767 O 10 -2.000 4a 0.355 0.148 0.459 O 11 -2.000 4a 0.368 0.09 0.974 O 12 -2.000 4a 0.402 0.373 0.186 O 13 -2.000 4a 0.458 0.133 0.558 O 14 -2.000 4a 0.473 0.112 0.073 WYCK a22 ITF Ti 1 B=0.32 ITF Ti 2 B=0.17 ITF Ti 3 B=0.53 ITF Ti 4 B=0.64 ITF La 1 B=0.22 ITF La 2 B=0.41 ITF La 3 B=0.58 ITF La 4 B=0.72 ITF O 1 B=0.63 ITF O 2 B=0.55 ITF O 3 B=0.79 ITF O 4 B=0.38 ITF O 5 B=0.84 ITF O 6 B=0.33 ITF O 7 B=0.92 ITF O 8 B=0.46 ITF O 9 B=0.82 ITF O 10 B=0.97 ITF O 11 B=1.12 ITF O 12 B=0.46 ITF O 13 B=0.74 ITF O 14 B=1.03 RVAL 0.070 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 8146 DATE Recorded Jan 1, 1980 NAME Lanthanum titanium(III) oxide FORM La Ti O3 = La O3 Ti TITL Crystal structures and crystal chemistry of the Re Ti O3 Perovskites. RE = La, Nd, Sm Gd, Y REF Journal of Solid State Chemistry JSSCB 30 (1979) 35-44 AUT MacLean D A, Ng˙H˙N, Greedan˙J˙E CELL a=5.601(2) b=5.590(2) c=7.906(4) à=90.0 á=90.0 ç=90.0 V=247.5 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.9949(4) 0.0323(19) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.0696(48) 0.4912(13) 1/4 O 2 -2.000 8* 0.7150(22) 0.2861(22) 0.0368(15) WYCK c2 b ITF Ti 1 U=0.0086 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) La 1 0.0139 0.0186 0.0124 -0.0015 0.0000 0.0000 (4) (16) (4) (4) O 1 0.0225 0.0071 0.0295 -0.0041 0.0000 0.0000 (109) (65) (152) (25) O 2 0.0199 0.0182 0.0195 -0.0058 -0.0036 0.0034 (33) (30) (36) (31) (35) (35) RVAL 0.050 COL ICSD Collection Code 28277 DATE Recorded Jan 1, 1980; updated Jan 20, 1988 NAME Dilanthanum dioxide titanate FORM La2 Ti O5 = La2 O5 Ti TITL Determination de la structure de La2 Ti O5 aux rayons X et aux neutrons REF Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie B CHDBA 262 (1966) 962-965 AUT Guillen M, Bertaut˙E˙F CELL a=10.970 b=11.370 c=3.930 à=90.0 á=90.0 ç=90.0 V=490.2 D=5.50 Z=4 SGR P n a m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP32 ANX AB2X5 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.13579(46) 0.06190(49) 1/4 La 2 3.000 4c 0.40472(44) 0.21579(47) 3/4 Ti 1 4.000 4c 0.19282(89) 0.37055(99) 1/4 O 1 -2.000 4c 0.00810(86) 0.10414(90) 3/4 O 2 -2.000 4c 0.27380(84) 0.03649(96) 3/4 O 3 -2.000 4c 0.23797(84) 0.37438(95) 3/4 O 4 -2.000 4c 0.28038(64) 0.23319(77) 1/4 O 5 -2.000 4c 0.03950(84) 0.33006(73) 1/4 WYCK c8 ITF La 1 B=0.724 ITF La 2 B=0.681 ITF Ti 1 B=0.678 ITF O 1 B=0.047 ITF O 2 B=0.991 ITF O 3 B=0.504 ITF O 4 B=0.151 ITF O 5 B=0.517 REM NDS (neutron diffraction from a single crystal) RVAL 0.058 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 28908 DATE Recorded Sep 6, 1984 NAME Lanthanum titanium(III) oxide FORM La Ti O3 = La O3 Ti TITL The Preparation of Lanthanum Titanium Oxide, La Ti O3 REF Journal of the American Chemical Society JACSA 76 (1954) 6027 AUT Kestigian M, Ward˙R CELL a=3.920(10) b=3.920(10) c=3.920(10) à=90.0 á=90.0 ç=90.0 V=60.2 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 1a 0. 0. 0. Ti 1 3.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c 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 32537 DATE Recorded Dec 31, 1982 NAME DilANTHANUM DITITANium oxide - high-temperature phase FORM La2 Ti2 O7 = La2 O7 Ti2 TITL Compounds with Perovskite-type slabs. V. A high-temperature modification of La2 Ti2 O7 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 368-372 AUT Ishizawa N, Marumo˙F, Iwai˙S CELL a=3.954(2) b=25.952(8) c=5.607(2) à=90.0 á=90.0 ç=90.0 V=575.4 Z=4 SGR C m c 21 (36) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oC44 ANX A2B2X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4a 0. 0.44609(6) 3/4 La 2 3.000 4a 0. 0.29808(8) 0.1757(5) Ti 1 4.000 4a 1/2 0.4404(1) 0.2452(11) Ti 2 4.000 4a 1/2 0.3370(1) 0.7095(8) O 1 -2.000 4a 1/2 0.5088(9) 0.475(5) O 2 -2.000 4a 1/2 0.4077(8) 0.542(4) O 3 -2.000 4a 1/2 0.2964(8) 0.458(5) O 4 -2.000 4a 0. 0.4511(8) 0.255(7) O 5 -2.000 4a 0. 0.3472(7) 0.720(5) O 6 -2.000 4a 1/2 0.3891(10) 0.039(6) O 7 -2.000 4a 1/2 0.2818(8) 0.935(4) WYCK a11 ITF O 1 B=3.2 ITF O 2 B=2.3 ITF O 3 B=2.8 ITF O 4 B=2.9 ITF O 5 B=3. ITF O 6 B=3.6 ITF O 7 B=2.2 REM TEM 1173+10 RVAL 0.066 COL ICSD Collection Code 32671 DATE Recorded Jan 1, 1980; updated Nov 2, 1984 NAME DILANTHANUM TITANIUM OXIDE FORM La2 Ti O5 = La2 O5 Ti TITL Determination de la structure de La2 Ti O5 aux Rayons X et aux neutrons. REF Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) CHDCA 262 (1966) 962-965 AUT Guillen M, Bertaut˙E˙F, Neel˙M˙L CELL a=10.970 b=11.370 c=3.930 à=90.0 á=90.0 ç=90.0 V=490.2 Z=4 SGR P n a m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP32 ANX AB2X5 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.13579(46) 0.06190(49) 1/4 La 2 3.000 4c 0.40472(44) 0.21579(47) 3/4 Ti 1 4.000 4c 0.19282(89) 0.37055(99) 1/4 O 1 -2.000 4c 0.00810(86) 0.10414(90) 3/4 O 2 -2.000 4c 0.27380(84) 0.03649(96) 3/4 O 3 -2.000 4c 0.23797(84) 0.37438(95) 3/4 O 4 -2.000 4c 0.28038(64) 0.23319(77) 1/4 O 5 -2.000 4c 0.03950(84) 0.33006(73) 1/4 WYCK c8 ITF La 1 B=0.724 ITF La 2 B=0.681 ITF Ti 1 B=0.678 ITF O 1 B=0.047 ITF O 2 B=0.991 ITF O 3 B=0.504 ITF O 4 B=0.151 ITF O 5 B=0.517 RVAL 0.058 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 20901 DATE Recorded Jul 16, 1985 NAME LANTHANUM TITANIUM(III) OXIDE FORM La Ti O3 = La O3 Ti TITL Refinement of the crystal structure of solid solution in the La Ti O3 -Y Ti O3 system REF Kristallografiya KRISA 29 (1984) 494-497 AUT ZUBKOV V G, BERGER˙I˙F, ARTAMONOVA˙A˙M, BAZUEV˙G˙V CELL a=5.595 b=5.595 c=7.912 à=90.0 á=90.0 ç=90.0 V=247.7 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.997(1) 0.035(1) 1/4 Ti 1 3.000 4b 1/2 0. 0. O 1 -2.000 4c 0.076(2) 0.493(1) 1/4 O 2 -2.000 8d 0.715(1) 0.280(1) 0.037(2) WYCK d c2 b ITF La 1 B=0.65(10) ITF Ti 1 B=0.65(10) ITF O 1 B=0.65(10) ITF O 2 B=0.65(10) REM V PAPER GIVES THE CRYSTAL STRUCTURES OF LA(1-X) YX TI O3 WITH X=0.0;0.2;0.3;0.4;0.6;0.7;0.8;1.0 RVAL 0.049 COL ICSD Collection Code 63571 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the Perovskite LaTiO3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.630(0) b=5.584(0) c=7.901(0) à=90.0 á=90.0 ç=90.0 V=248.4 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99269(19) 0.04705(11) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07902(23) 0.49339(20) 1/4 O 2 -2.000 8d 0.70941(17) 0.29237(17) 0.04204(11) WYCK d c2 b ITF La 1 B=0.432(18) ITF Ti 1 B=0.46(3) ITF O 1 B=0.694(26) ITF O 2 B=0.722(18) REM F The R-value is R(I) REM TEM 10 RVAL 0.022 COL ICSD Collection Code 63572 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the Perovskite LaTiO3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.626(0) b=5.590(0) c=7.904(0) à=90.0 á=90.0 ç=90.0 V=248.6 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99281(21) 0.04630(12) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07862(25) 0.49282(22) 1/4 O 2 -2.000 8d 0.70978(18) 0.29250(18) 0.04175(11) WYCK d c2 b ITF La 1 B=0.676(20) ITF Ti 1 B=0.508(32) ITF O 1 B=0.854(28) ITF O 2 B=0.868(20) REM F The R-value is R(I) REM TEM 110 RVAL 0.023 COL ICSD Collection Code 63573 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the Perovskite LaTiO3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.625(0) b=5.592(0) c=7.905(0) à=90.0 á=90.0 ç=90.0 V=248.6 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99318(22) 0.04593(13) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07824(26) 0.49257(24) 1/4 O 2 -2.000 8d 0.70965(19) 0.29266(19) 0.04183(12) WYCK d c2 b ITF La 1 B=0.624(20) ITF Ti 1 B=0.512(34) ITF O 1 B=0.82(3) ITF O 2 B=0.820(22) REM F The R-value is R(I) REM TEM 140 RVAL 0.024 COL ICSD Collection Code 63574 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the Perovskite LaTiO3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.624(0) b=5.598(0) c=7.908(0) à=90.0 á=90.0 ç=90.0 V=249.0 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99306(26) 0.04481(15) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07842(31) 0.49191(28) 1/4 O 2 -2.000 8d 0.71004(23) 0.29238(23) 0.04133(14) WYCK d c2 b ITF La 1 B=0.772(24) ITF Ti 1 B=0.606(40) ITF O 1 B=0.916(34) ITF O 2 B=0.978(26) REM F The R-value is R(I) REM TEM 215 RVAL 0.026 COL ICSD Collection Code 63575 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the Perovskite LaTiO3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.625(0) b=5.607(0) c=7.918(0) à=90.0 á=90.0 ç=90.0 V=249.7 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99291(26) 0.04281(14) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07813(31) 0.49036(28) 1/4 O 2 -2.000 8d 0.71036(22) 0.29144(22) 0.04116(13) WYCK d c2 b ITF La 1 B=1.282(24) ITF Ti 1 B=0.822(36) ITF O 1 B=1.376(34) ITF O 2 B=1.444(24) REM F The R-value is R(I) REM TEM 298 RVAL 0.022 COL ICSD Collection Code 202030 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate - 10K FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the perovskite La Ti O3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.630(0) b=5.584(0) c=7.901(0) à=90.0 á=90.0 ç=90.0 V=248.4 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99269(19) 0.04705(11) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07902(23) 0.49339(20) 1/4 O 2 -2.000 8d 0.70941(17) 0.29237(17) 0.04204(11) WYCK d c2 b ITF La 1 B=0.432(18) ITF Ti 1 B=0.46(3) ITF O 1 B=0.694(26) ITF O 2 B=0.722(18) REM NDP (neutron diffraction from a powder) REM TEM 10K RVAL 0.022 COL ICSD Collection Code 202031 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate - 110K FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the perovskite La Ti O3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.626(0) b=5.590(0) c=7.904(0) à=90.0 á=90.0 ç=90.0 V=248.6 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99281(21) 0.04630(12) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07862(25) 0.49282(22) 1/4 O 2 -2.000 8d 0.70978(18) 0.29250(18) 0.04175(11) WYCK d c2 b ITF La 1 B=0.676(20) ITF Ti 1 B=0.508(32) ITF O 1 B=0.854(28) ITF O 2 B=0.868(20) REM NDP (neutron diffraction from a powder) REM TEM 110K RVAL 0.023 COL ICSD Collection Code 202032 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate - 140K FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the perovskite La Ti O3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.625(0) b=5.592(0) c=7.905(0) à=90.0 á=90.0 ç=90.0 V=248.6 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99318(22) 0.04593(13) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07824(26) 0.49257(24) 1/4 O 2 -2.000 8d 0.70965(19) 0.29266(19) 0.04183(12) WYCK d c2 b ITF La 1 B=0.624(20) ITF Ti 1 B=0.512(34) ITF O 1 B=0.82(3) ITF O 2 B=0.820(22) REM NDP (neutron diffraction from a powder) REM TEM 140K RVAL 0.024 COL ICSD Collection Code 202033 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate - 215K FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the perovskite La Ti O3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.624(0) b=5.598(0) c=7.908(0) à=90.0 á=90.0 ç=90.0 V=249.0 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99306(26) 0.04481(15) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07842(31) 0.49191(28) 1/4 O 2 -2.000 8d 0.71004(23) 0.29238(23) 0.04133(14) WYCK d c2 b ITF La 1 B=0.772(24) ITF Ti 1 B=0.606(40) ITF O 1 B=0.916(34) ITF O 2 B=0.978(26) REM NDP (neutron diffraction from a powder) REM TEM 215K RVAL 0.026 COL ICSD Collection Code 202034 DATE Recorded Dec 19, 1988 NAME Lanthanum titanate - 298K FORM La Ti O3 = La O3 Ti TITL A high resolution neutron diffraction study of the perovskite La Ti O3 REF Journal of the Less-Common Metals JCOMA 116 (1986) 95-104 AUT Eitel M, Greedan˙J˙E CELL a=5.625(0) b=5.607(0) c=7.918(0) à=90.0 á=90.0 ç=90.0 V=249.7 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4c 0.99291(26) 0.04281(14) 1/4 Ti 1 3.000 4b 0. 1/2 0. O 1 -2.000 4c 0.07813(31) 0.49036(28) 1/4 O 2 -2.000 8d 0.71036(22) 0.29144(22) 0.04116(13) WYCK d c2 b ITF La 1 B=1.282(24) ITF Ti 1 B=0.822(36) ITF O 1 B=1.376(34) ITF O 2 B=1.444(24) REM NDP (neutron diffraction from a powder) REM TEM 298K RVAL 0.022 COL ICSD Collection Code 71300 DATE Recorded Jan 6, 1993 NAME Lanthanum titanium oxide (1.33/8/16) FORM La1.33 Ti8 O16 = La1.33 O16 Ti8 TITL New reduced ternary titanates from borate fluxes REF Journal of Solid State Chemistry JSSCB 94 (1991) 306-312 AUT Hessen B, Sunshine˙S˙A, Siegrist˙T CELL a=9.946(2) b=2.967(0) c=10.280(2) à=90.0 á=91.1(0) ç=90.0 V=303.3 Z=1 SGR I 1 2/m 1 (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mI25 ANX AB8X16 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 4g 0. 0.1531(7) 0. 0.333(4) Ti 1 3.500 4i 0.66880(13) 0. 0.14655(12) Ti 2 3.500 4i 0.34734(13) 1/2 0.16409(13) O 1 -2.000 4i 0.3192(5) 0. 0.0395(5) O 2 -2.000 4i 0.1507(5) 1/2 0.2034(5) O 3 -2.000 4i 0.8047(5) 1/2 0.1593(5) O 4 -2.000 4i 0.5395(5) 1/2 0.1545(5) WYCK i6 g ITF La 1 B=1.68(6) ITF Ti 1 B=0.70(5) ITF Ti 2 B=0.68(5) ITF O 1 B=0.87(20) ITF O 2 B=0.69(18) ITF O 3 B=0.67(19) ITF O 4 B=0.86(19) RVAL 0.037 COL ICSD Collection Code 72433 DATE Recorded Jan 19, 1994 NAME Lanthanum dititanate FORM La2 (Ti2 O7) = La2 O7 Ti2 TITL The twin structure of La2Ti2O7: X-ray and transmission electron microscopy studies REF Acta Crystallographica B (39,1983-) ASBSD 49 (1993) 235-244 AUT Schmalle H W, Williams˙T, Reller˙A, Linden˙A, Bednorz˙J˙G CELL a=7.812(2) b=5.544(1) c=13.010(2) à=90.0 á=98.7(0) ç=90.0 V=557.0 Z=4 SGR P 1 21 1 (4) - monoclinic CLAS 2 (Hermann-Mauguin) - C2 (Schoenflies) PRS mP44 ANX A2B2X7 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 2a 0.27895(3) 0.2565(1) 0.11366(2) La 2 3.000 2a 0.77399(3) 0.2610(1) 0.09946(2) La 3 3.000 2a 0.35036(3) 0.8092(1) 0.39101(2) La 4 3.000 2a 0.85240(3) 0.8477(1) 0.41598(2) Ti 1 4.000 2a 0.0315(1) 0.7661(2) 0.11873(5) Ti 2 4.000 2a 0.5273(1) 0.7648(2) 0.12005(5) Ti 3 4.000 2a 0.0787(1) 0.2973(2) 0.32308(5) Ti 4 4.000 2a 0.5834(1) 0.3008(2) 0.32632(5) O 1 -2.000 2a 0.7763(4) 0.7983(6) 0.1058(3) O 2 -2.000 2a 0.2737(4) 0.6985(6) 0.0934(2) O 3 -2.000 2a 0.0302(4) 0.0247(5) 0.0159(2) O 4 -2.000 2a 0.4776(4) 0.0256(5) 0.0180(3) O 5 -2.000 2a 0.0991(4) 0.9683(6) 0.2263(3) O 6 -2.000 2a 0.5141(4) 0.9604(6) 0.2295(3) O 7 -2.000 2a 0.0309(5) 0.4588(6) 0.1866(2) O 8 -2.000 2a 0.5612(4) 0.4546(5) 0.1860(2) O 9 -2.000 2a 0.0875(5) 0.5593(6) 0.4087(3) O 10 -2.000 2a 0.6161(5) 0.5706(6) 0.3991(3) O 11 -2.000 2a 0.1208(4) 0.0778(5) 0.4313(2) O 12 -2.000 2a 0.5992(5) 0.0846(5) 0.4394(2) O 13 -2.000 2a 0.3277(4) 0.3247(6) 0.3098(2) O 14 -2.000 2a 0.8255(4) 0.2210(6) 0.3042(3) WYCK a22 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) La 1 0.0057 0.0041 0.0056 -0.0002 0.0020 -0.0008 (1) (1) (1) (1) (1) (1) La 2 0.0059 0.0050 0.0057 -0.0002 0.0019 -0.0010 (1) (1) (1) (1) (1) (1) La 3 0.0060 0.0091 0.0135 0.0006 0.0031 0.0041 (1) (1) (1) (1) (1) (1) La 4 0.0059 0.0040 0.0077 -0.0001 0.0017 0.0009 (1) (1) (1) (1) (1) (1) Ti 1 0.0064 0.0031 0.0040 -0.0002 0.0022 0.0003 (2) (2) (2) (2) (2) (2) Ti 2 0.0064 0.0027 0.0040 0.0001 0.0023 0.0001 (2) (2) (2) (2) (2) (2) Ti 3 0.0078 0.0041 0.0041 0.0002 0.0023 0.0006 (2) (2) (2) (2) (2) (2) Ti 4 0.0070 0.0037 0.0045 -0.0005 0.0014 0.0006 (2) (2) (2) (2) (2) (2) O 1 0.0050 0.0080 0.0140 0.0009 0.0023 0.0025 (10) (10) (10) (9) (9) (9) O 2 0.0060 0.0080 0.0060 -0.0001 0.0027 -0.0002 (10) (10) (10) (9) (8) (8) O 3 0.0110 0.0030 0.0070 0.0005 0.0019 -0.0008 (10) (10) (10) (8) (9) (8) O 4 0.0090 0.0040 0.0080 -0.0002 0.0009 -0.0001 (10) (10) (10) (8) (9) (8) O 5 0.0110 0.0060 0.0090 -0.0004 0.0013 -0.0027 (10) (10) (10) (9) (9) (9) O 6 0.0140 0.0060 0.0070 -0.0004 0.0008 -0.0025 (10) (10) (10) (9) (9) (8) O 7 0.0090 0.0070 0.0050 -0.0015 -0.0001 0.0027 (10) (10) (10) (9) (9) (8) O 8 0.0090 0.0040 0.0050 0.0001 0.0012 0.0015 (10) (10) (10) (8) (8) (8) O 9 0.0120 0.0050 0.0090 -0.0013 0.0030 -0.0007 (10) (10) (10) (9) (10) (8) O 10 0.0090 0.0080 0.0180 -0.0020 0.0040 -0.0040 (10) (10) (20) (10) (10) (10) O 11 0.0060 0.0050 0.0050 0.0004 0.0014 0.0007 (10) (10) (10) (9) (8) (8) O 12 0.0080 0.0040 0.0080 -0.0009 0.0029 -0.0003 (10) (10) (10) (9) (9) (8) O 13 0.0050 0.0140 0.0070 -0.0001 0.0002 0.0001 (10) (10) (10) (9) (8) (9) O 14 0.0070 0.0100 0.0100 0.0007 0.0039 0.0020 (10) (10) (10) (9) (9) (9) REM TEM 298 REM TWI (twinned crystal) RVAL 0.040 COL ICSD Collection Code 72987 DATE Recorded Jun 30, 1994 NAME Lanthanum titanium oxide (5/4/15) FORM La5 Ti4 O15 = La5 O15 Ti4 TITL New cation deficient perovskite-like oxides in the system La4Ti3O12-LaTiO3 REF European Journal of Solid State Inorganic Chemistry EJSCE 30 (1993) 521-537 AUT Bontchev R, Darriet˙B, Darriet˙J, Weill˙F, Van Tendeloo˙G, Amelinckx˙S CELL a=5.575(0) b=5.575(0) c=21.994(0) à=90.0 á=90.0 ç=120.0 V=592.0 Z=2 SGR P -3 c 1 (165) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP48 ANX A4B5X15 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 2b 0. 0. 0. La 2 3.000 4d 1/3 2/3 0.3923(1) La 3 3.000 4d 1/3 2/3 0.2126(1) Ti 1 3.750 4d 1/3 2/3 0.0523(4) Ti 2 3.750 4c 0. 0. 0.1596(2) O 1 -2.000 6e 1/2 0. 0. O 2 -2.000 12g 0.164(3) 0.833(3) 0.0948(6) O 3 -2.000 12g 0.251(2) -0.076(2) 0.3006(8) WYCK g2 e d3 c b ITF La 1 B=0.01(2) ITF La 2 B=0.01(2) ITF La 3 B=0.01(2) ITF Ti 1 B=0.43(6) ITF Ti 2 B=0.43(6) ITF O 1 B=0.07(14) ITF O 2 B=0.07(14) ITF O 3 B=0.07(14) REM XDP (X-ray diffraction from a powder) REM EDP (electron diffraction from a powder) REM RVP REM POL 10H RVAL 0.057 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 72988 DATE Recorded Jun 30, 1994 NAME Lanthanum titanium oxide (9/7/27) FORM La9 Ti7 O27 = La9 O27 Ti7 TITL New cation deficient perovskite-like oxides in the system La4Ti3O12-LaTiO3 REF European Journal of Solid State Inorganic Chemistry EJSCE 30 (1993) 521-537 AUT Bontchev R, Darriet˙B, Darriet˙J, Weill˙F, Van Tendeloo˙G, Amelinckx˙S CELL a=5.565(0) b=5.565(0) c=118.376(3) à=90.0 á=90.0 ç=120.0 V=3175.1 Z=6 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR258 ANX A7B9X27 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 6a 0. 0. 1/4 La 2 3.000 12c 0. 0. 0.0296(1) La 3 3.000 12c 0. 0. 0.0633(1) La 4 3.000 12c 0. 0. 0.1230(1) La 5 3.000 12c 0. 0. 0.1567(1) Ti 1 3.857 6b 0. 0. 0. Ti 2 3.857 12c 0. 0. 0.0930(1) Ti 3 3.857 12c 0. 0. 0.1878(1) Ti 4 3.857 12c 0. 0. 0.2194(1) O 1 -2.000 36f -0.075(5) 0.702(4) 0.0092(2) O 2 -2.000 36f 0.381(4) 0.113(4) 0.1417(2) O 3 -2.000 36f -0.099(5) 0.704(4) 0.0467(2) O 4 -2.000 36f 0.765(6) 0.630(4) 0.1033(2) O 5 -2.000 18e 0.428(7) 0. 1/4 WYCK f4 e c7 b a ITF La 1 B=0.59(7) ITF La 2 B=0.59(7) ITF La 3 B=0.59(7) ITF La 4 B=0.59(7) ITF La 5 B=0.59(7) ITF Ti 1 B=0.45(13) ITF Ti 2 B=0.45(13) ITF Ti 3 B=0.45(13) ITF Ti 4 B=0.45(13) ITF O 1 B=2.04(21) ITF O 2 B=2.04(21) ITF O 3 B=2.04(21) ITF O 4 B=2.04(21) ITF O 5 B=2.04(21) REM XDP (X-ray diffraction from a powder) REM RVP REM POL 54R RVAL 0.073 TEST The lattice paramters are unusual but agree with the paper. (Code 55) COL ICSD Collection Code 80052 DATE Recorded Oct 14, 1996 NAME Tetralanthanum nonatitanium oxide FORM La4 Ti9 O24 = La4 O24 Ti9 TITL The structure of La4 Ti9 O24 from synchrotron X-ray powder diffraction REF Journal of Physics and Chemistry of Solids JPCSA 56 (1995) 1297-1303 Issue 10 AUT Morris R E, Owen˙J˙J, Cheetham˙A˙K CELL a=14.146(0) b=35.527(0) c=14.579(0) à=90.0 á=90.0 ç=90.0 V=7326.9 Z=16 SGR F d d d Z (70) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oF592 ANX A4B9X24 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 16f 3/8 0.01719(12) 3/8 La 2 3.000 16f 5/8 0.99347(12) 1/8 La 3 3.000 32h 0.28120(23) 0.12268(12) 0.27303(22) Ti 1 4.000 32h 0.0218(8) 0.08225(28) 0.7525(8) Ti 2 4.000 32h 0.1333(7) 0.95527(23) 0.3725(8) Ti 3 4.000 16f 5/8 0.08159(36) 5/8 Ti 4 4.000 32h 0.2358(9) 0.08139(31) 0.7559(9) Ti 5 4.000 32h 0.6213(9) 0.03715(23) 0.8466(5) O 1 -2.000 32h 0.0152(21) -0.0815(9) 0.8898(34) O 2 -2.000 16g 1/8 1/8 0.0261(19) O 3 -2.000 32h 0.1184(37) -0.0568(7) 0.2600(23) O 4 -2.000 32h 0.0323(19) -0.0078(7) 0.3551(21) O 5 -2.000 32h 0.2061(17) -0.0052(6) 0.3736(30) O 6 -2.000 32h 0.1151(32) 0.0410(8) 0.0334(20) O 7 -2.000 16g 1/8 5/8 0.9976(30) O 8 -2.000 32h 0.1203(31) 0.0487(6) 0.4971(16) O 9 -2.000 32h 0.5144(17) 0.1781(7) 0.8789(28) O 10 -2.000 32h 0.9554(15) 0.1296(7) 0.7897(14) O 11 -2.000 32h 0.4017(29) 0.0482(10) 0.0014(27) O 12 -2.000 32h 0.5261(21) 0.0668(8) 0.8486(21) O 13 -2.000 32h 0.2573(18) 0.0839(7) 0.6205(39) WYCK h16 g2 f3 ITF La 1 U=0.0320(13) ITF La 2 U=0.0365(14) ITF La 3 U=0.0366(9) ITF Ti 1 U=0.0282(32) ITF Ti 2 U=0.0335(21) ITF Ti 3 U=0.0397(34) ITF Ti 4 U=0.0461(41) ITF Ti 5 U=0.0273(25) ITF O 1 U=0.039(12) ITF O 2 U=0.010(8) ITF O 3 U=0.036(9) ITF O 4 U=0.018(9) ITF O 5 U=0.003(6) ITF O 6 U=0.037(10) ITF O 7 U=0.038(13) ITF O 8 U=0.006(7) ITF O 9 U=0.011(7) ITF O 10 U=0.007(6) ITF O 11 U=0.058(14) ITF O 12 U=0.018(10) ITF O 13 U=0.025(8) REM SNP (synchroton radiation, powder diffraction) REM RVP RVAL 0.152 COL ICSD Collection Code 80598 DATE Recorded May 13, 1997 NAME Lanthanum titanium oxide (5/5/17) FORM La5 Ti5 O17 = La5 O17 Ti5 TITL On the crystal structures of La2 Ti2 O7 and La5 Ti5 O17: high- resolution electron microscopy REF Journal of Solid State Chemistry JSSCB 93 (1991) 534-548 AUT Williams T, Schmalle˙H, Reller˙A, Lichtenberg˙F, Widmer˙D, Bednorz˙G CELL a=3.982 b=5.532 c=31.466 à=90.0 á=97.1 ç=90.0 V=687.8 Z=2 SGR P 1 c 1 (7) - monoclinic CLAS m (Hermann-Mauguin) - Cs (Schoenflies) PRS mP54 ANX A5B5X17 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- La 1 3.000 2a .0(1) 0.17(9) .000(15) La 2 3.000 2a 0.6(1) 0.70(9) 0.090(15) La 3 3.000 2a 0.7(1) 0.24(9) 0.203(15) La 4 3.000 2a 0.8(1) 0.77(9) 0.294(15) La 5 3.000 2a 0.9(1) 0.19(9) 0.384(15) Ti 1 3.800 2a 0.1(1) 0.21(9) 0.113(15) Ti 2 3.800 2a 0.2(1) 0.74(9) 0.203(15) Ti 3 3.800 2a 0.3(1) 0.27(9) 0.296(15) Ti 4 3.800 2a 0.4(1) 0.79(9) 0.384(15) Ti 5 3.800 2a 0.5(1) 0.32(9) 0.475(15) O 1 -2.000 2a 0.5(1) 0.93(9) 0.025(15) O 2 -2.000 2a 0.5(1) 0.43(9) 0.025(15) O 3 -2.000 2a 0.1(1) 0.95(9) 0.069(15) O 4 -2.000 2a 0.1(1) 0.45(9) 0.069(15) O 5 -2.000 2a 0.6(1) 0.21(9) 0.113(15) O 6 -2.000 2a 0.2(1) 0.47(9) 0.159(15) O 7 -2.000 2a 0.2(1) 0.97(9) 0.159(15) O 8 -2.000 2a 0.7(1) 0.74(9) 0.203(15) O 9 -2.000 2a 0.3(1) 0.50(9) 0.250(15) O 10 -2.000 2a 0.3(1) .00(9) 0.250(15) O 11 -2.000 2a 0.8(1) 0.27(9) 0.296(15) O 12 -2.000 2a 0.3(1) 0.53(9) 0.341(15) O 13 -2.000 2a 0.3(1) 0.03(9) 0.341(15) O 14 -2.000 2a 0.9(1) 0.80(9) 0.384(15) O 15 -2.000 2a 0.4(1) 0.56(9) 0.428(15) O 16 -2.000 2a 0.4(1) 0.06(9) 0.428(15) O 17 -2.000 2a .0(1) 0.32(9) 0.475(15) WYCK a27 REM EDP (electron diffraction from a powder) REM MOD (modulated/incommensurate structure) REM F Paper lists coordinates of all atoms in the cell relative to La1; transformed to Pc by adding y=.17 and equivalents omitted; also P2/c regarded as possible space group TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53)