COL ICSD Collection Code 15840 DATE Recorded Jan 1, 1980; updated Apr 25, 1985 NAME Iron(III) oxide - alpha MINR Hematite - from Elba, Italy FORM Fe2 O3 = Fe2 O3 TITL Refinement of the hematite structure REF American Mineralogist AMMIA 51 (1966) 123-129 AUT Blake R L, Hessevick˙R˙E, Zoltai˙T, Finger˙L˙W CELL a=5.038(2) b=5.038 c=13.772(12) à=90.0 á=90.0 ç=120.0 V=302.7 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- Fe 1 3.000 12c 0. 0. 0.35530(1) O 1 -2.000 18e 0.3059(1) 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) Fe 1 0.0080 0.0080 0.0003 0.0040 0.0000 0.0000 (1) (1) (0) (1) O 1 0.0068 0.0083 0.0005 0.0042 0.0006 0.0012 (2) (3) (0) (1) (0) (1) RVAL 0.036 COL ICSD Collection Code 24004 DATE Recorded Jan 1, 1980 NAME IRON(III) OXIDE MINR Hematite FORM Fe2 O3 = Fe2 O3 TITL The Structure of Hematite REF Journal of the American Chemical Society JACSA 47 (1925) 781-790 AUT Pauling L, Hendricks˙S˙B CELL a=5.420 b=5.420 c=5.420 à=55.1 á=55.1 ç=55.1 V=99.8 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- Fe 1 3.000 4c 0.105(1) 0.105(1) 0.105(1) O 1 -2.000 12f 0.292(7) -0.292(7) 0. 0.5 WYCK f c REM ODS (order-disorder structure) 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 24697 DATE Recorded Jan 1, 1980 NAME Iron oxide (.974/1) FORM Fe.974 O = Fe.974 O TITL Change of Structure of Ferrous Oxide at Low Temperature REF Acta Crystallographica (1,1948-23,1967) ACCRA 6 (1953) 827-831 AUT Willis B T M, Rooksby˙H˙P CELL a=3.055 b=3.055 c=3.055 à=59.4 á=59.4 ç=59.4 V=19.9 Z=1 SGR R -3 m R (166) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR2 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.050 1a 0. 0. 0. 0.974 O 1 -2.000 1b 1/2 1/2 1/2 WYCK b a REM TEM 90 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 24791 DATE Recorded Jan 1, 1980; updated May 13, 1985 NAME Iron(III) oxide - alpha FORM Fe2 O3 = Fe2 O3 TITL Neutron-Diffraction Study of Antiferromagnetic Fe Ti O3 and Its Solid Solutions with alpha-Fe2 O3 REF Journal of Physics and Chemistry of Solids JPCSA 10 (1959) 35-43 AUT Shirane G, Pickart˙S˙J, Nathans˙R, Ishikawa˙Y CELL a=5.424 b=5.424 c=5.424 à=55.3 á=55.3 ç=55.3 V=100.5 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- Fe 1 3.000 4c 0.355 0.355 0.355 O 1 -2.000 6e 0.55 -0.05 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 28664 DATE Recorded Jan 1, 1980 NAME Iron diiron(III) oxide FORM Fe3 O4 = Fe3 O4 TITL Miscibilita fra gli ossidi salini di ferro e di manganese REF Gazzetta Chimica Italiana GCITA 68 (1938) 728-733 AUT Montoro V CELL a=8.384 b=8.384 c=8.384 à=90.0 á=90.0 ç=90.0 V=589.3 Z=8 SGR F d -3 m S (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 16d 5/8 5/8 5/8 0.5 Fe 2 3.000 16d 5/8 5/8 5/8 0.5 Fe 3 3.000 8a 0. 0. 0. O 1 -2.000 32e 3/8 3/8 3/8 WYCK e 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 33643 DATE Recorded Sep 25, 1986; updated Sep 25, 1986 NAME Iron(III) oxide MINR Haematite FORM Fe2 O3 = Fe2 O3 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(20) b=5.420(20) c=5.420(20) à=55.2(1) á=55.2(1) ç=55.2(1) V=100.0 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- Fe 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 -.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 36281 DATE Recorded Jan 1, 1980; updated Dec 11, 1984 NAME Iron(III) oxide - beta FORM Fe2 O3 = Fe2 O3 TITL An electron diffraction study of the transformation Fe2 O3-beta to Fe2 O3-gamma REF Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) PRLAA 241 (1957) 1-8 AUT Finch G I, Sinha˙K˙P CELL a=5.560 b=5.560 c=22.550 à=90.0 á=90.0 ç=120.0 V=603.7 Z=6 SGR P 3 (143) - trigonal CLAS 3 (Hermann-Mauguin) - C3 (Schoenflies) PRS hP30 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 1a 0. 0. 0.0833 Fe 2 3.000 1a 0. 0. 0.4166 Fe 3 3.000 1a 0. 0. 0.5833 Fe 4 3.000 1a 0. 0. 0.9167 Fe 5 3.000 1b 1/3 2/3 0.0833 Fe 6 3.000 1c 2/3 1/3 0.9167 Fe 7 3.000 3d 1/3 0. 1/4 Fe 8 3.000 3d 2/3 0. 3/4 O 1 -2.000 3d 1/3 0. 0. O 2 -2.000 3d 2/3 0. 1/6 O 3 -2.000 3d 1/3 0. 1/3 O 4 -2.000 3d 2/3 0. 1/2 O 5 -2.000 3d 1/3 0. 2/3 O 6 -2.000 3d 2/3 0. 5/6 WYCK d8 c b a4 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 201096 DATE Recorded Dec 31, 1980 NAME IRON(III) OXIDE - ALPHA FORM Fe2 O3 = Fe2 O3 TITL Crystal structure and isothermal compression of Fe2 O3, Cr2 O3, and V2 O3 to 50 kbars REF Journal of Applied Physics JAPIA 51 (1980) 5362-5367 AUT Finger L W, Hazen˙R˙M CELL a=5.035(0) b=5.035(0) c=13.747(2) à=90.0 á=90.0 ç=120.0 V=301.8 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- Fe 1 3.000 12c 0. 0. 0.35534(6) O 1 -2.000 18e 0.3056(9) 0. 1/4 WYCK e c ITF Fe 1 B=0.32(3) ITF O 1 B=0.40(7) REM PRE 0.001 KBAR RVAL 0.026 COL ICSD Collection Code 201097 DATE Recorded Dec 31, 1980 NAME IRON(III) OXIDE - ALPHA FORM Fe2 O3 = Fe2 O3 TITL Crystal structure and isothermal compression of Fe2 O3, Cr2 O3, and V2 O3 to 50 kbars REF Journal of Applied Physics JAPIA 51 (1980) 5362-5367 AUT Finger L W, Hazen˙R˙M CELL a=5.025(0) b=5.025(0) c=13.716(1) à=90.0 á=90.0 ç=120.0 V=299.9 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- Fe 1 3.000 12c 0. 0. 0.35539(11) O 1 -2.000 18e 0.3065(14) 0. 1/4 WYCK e c ITF Fe 1 B=0.37(5) ITF O 1 B=0.48(12) REM PRE 15.4+5 KBARS RVAL 0.020 COL ICSD Collection Code 201098 DATE Recorded Dec 31, 1980 NAME IRON(III) OXIDE - ALPHA FORM Fe2 O3 = Fe2 O3 TITL Crystal structure and isothermal compression of Fe2 O3, Cr2 O3, and V2 O3 to 50 kbars REF Journal of Applied Physics JAPIA 51 (1980) 5362-5367 AUT Finger L W, Hazen˙R˙M CELL a=5.014(1) b=5.014(1) c=13.673(1) à=90.0 á=90.0 ç=120.0 V=297.7 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- Fe 1 3.000 12c 0. 0. 0.35517(12) O 1 -2.000 18e 0.3051(14) 0. 1/4 WYCK e c ITF Fe 1 B=0.56(6) ITF O 1 B=0.51(12) REM PRE 31.4+5 KBARS RVAL 0.024 COL ICSD Collection Code 201099 DATE Recorded Dec 31, 1980 NAME IRON(III) OXIDE - ALPHA FORM Fe2 O3 = Fe2 O3 TITL Crystal structure and isothermal compression of Fe2 O3, Cr2 O3, and V2 O3 to 50 kbars REF Journal of Applied Physics JAPIA 51 (1980) 5362-5367 AUT Finger L W, Hazen˙R˙M CELL a=5.008(0) b=5.008(0) c=13.647(1) à=90.0 á=90.0 ç=120.0 V=296.4 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- Fe 1 3.000 12c 0. 0. 0.3551(2) O 1 -2.000 18e 0.304(2) 0. 1/4 WYCK e c ITF Fe 1 B=0.58(8) ITF O 1 B=0.8(2) REM PRE 41.6 KBARS RVAL 0.026 COL ICSD Collection Code 201100 DATE Recorded Dec 31, 1980 NAME IRON(III) OXIDE - ALPHA FORM Fe2 O3 = Fe2 O3 TITL Crystal structure and isothermal compression of Fe2 O3, Cr2 O3, and V2 O3 to 50 kbars REF Journal of Applied Physics JAPIA 51 (1980) 5362-5367 AUT Finger L W, Hazen˙R˙M CELL a=5.006(0) b=5.006(0) c=13.641(0) à=90.0 á=90.0 ç=120.0 V=296.1 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- Fe 1 3.000 12c 0. 0. 0.3554(1) O 1 -2.000 18e 0.3043(20) 0. 1/4 WYCK e c ITF Fe 1 B=0.30(6) ITF O 1 B=0.51(17) REM PRE 43.9+5 KBARS RVAL 0.018 COL ICSD Collection Code 201101 DATE Recorded Dec 31, 1980 NAME IRON(III) OXIDE - ALPHA FORM Fe2 O3 = Fe2 O3 TITL Crystal structure and isothermal compression of Fe2 O3, Cr2 O3 and V2 O3 to 50 kbars REF Journal of Applied Physics JAPIA 51 (1980) 5362-5367 AUT Finger L W, Hazen˙R˙M CELL a=5.002(0) b=5.002(0) c=13.620(1) à=90.0 á=90.0 ç=120.0 V=295.1 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- Fe 1 3.000 12c 0. 0. 0.3552(2) O 1 -2.000 18e 0.3108(26) 0. 1/4 WYCK e c ITF Fe 1 B=0.46(8) ITF O 1 B=0.22(22) REM PRE 52.4+5 KBARS RVAL 0.031 COL ICSD Collection Code 22505 DATE Recorded May 17, 1988 NAME Iron oxide - alpha MINR Hematite - synthetic FORM Fe2 O3 = Fe2 O3 TITL The Electron Density Distribution in Hematite, Fe2 O3 alpha, from Precision X-Ray Diffraction Data. REF Doklady Akademii Nauk SSSR DANKA 281 (1985) 854-857 AUT Antipin M Y, Tzirelson˙V˙G, Flugge˙M˙P, Gerr˙R˙G, Struchkov˙Y˙T, Ozerov˙R˙P CELL a=5.034(0) b=5.034(0) c=13.748(0) à=90.0 á=90.0 ç=120.0 V=301.7 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- Fe 1 3.000 12c 0. 0. 0.3553(1) O 1 -2.000 18e 0.6942(1) 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) Fe 1 0.6290 0.6290 0.5990 0.3150 0.0000 0.0000 (30) (30) (40) (20) O 1 0.6930 0.6810 0.6670 0.3400 0.0440 0.0880 (50) (70) (60) (40) (20) (20) REM EDP (electron diffraction from a powder) RVAL 0.018 COL ICSD Collection Code 64599 DATE Recorded Jun 19, 1989 NAME Iron(III) oxide - alpha MINR Hematite - at 153 K FORM Fe2 O3 = Fe2 O3 TITL Electron density distribution and electric field gradient in hematite at 153 k determined from precision X-Ray diffraction data REF Doklady Akademii Nauk SSSR DANKA 298 (1988) 1137-1141 REF Soviet Physics, Doklady (see: Doklady Akademii Nauk SSR) SPHDA 33 (1988) 89-91 AUT Tsirel'son V G, Antipin˙M˙Y, Strel'tsov˙R˙P, Ozerov˙R˙P, Struchkov˙Y˙T CELL a=5.029(1) b=5.029(1) c=13.736(2) à=90.0 á=90.0 ç=120.0 V=300.8 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- Fe 1 3.000 12c 0. 0. 0.35520(1) O 1 -2.000 18e 0.69418(8) 0. 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) Fe 1 0.2110 0.2110 0.1550 0.1050 0.0000 0.0000 (40) (40) (40) (20) O 1 0.2940 0.2880 0.2450 0.1440 0.0240 0.0480 (50) (70) (50) (40) (20) (40) REM TEM 153 RVAL 0.011 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 71194 DATE Recorded Jan 6, 1993 NAME Iron(III) oxide - alpha FORM Fe2 O3 = Fe2 O3 TITL Resonant powder X-ray determination of the cation distribution in FeNi2BO5 REF Journal of the Chemical Society. Chemical Communications (1972-) JCCCA 1991 (1991) 229-231 AUT Perkins D A, Attfield˙J˙P CELL a=5.035(0) b=5.035(0) c=13.751(0) à=90.0 á=90.0 ç=120.0 V=301.9 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- Fe 1 3.000 12c 0. 0. 0.35517(6) O 1 -2.000 18e 0.6950(3) 0. 1/4 WYCK e c ITF Fe 1 B=0.12(3) ITF O 1 B=0.12(3) REM XDP (X-ray diffraction from a powder) REM RVP 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 66756 DATE Recorded Oct 17, 1995 NAME Iron(III) oxide - alpha MINR Hematite - synthetic FORM Fe2 O3 = Fe2 O3 TITL An XRD study on the structures of ferrites: Hematite, Ba-ferrite and Zn2Y(Ba3Zn2Fe12O22) REF Yoop Hakoechi (Journal of the Korean Ceramic Society) YPHJA 30 (1993) 499-509 AUT Shin H S, Kwon˙S˙-˙J CELL a=5.034 b=5.034 c=13.746 à=90.0 á=90.0 ç=120.0 V=301.7 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- Fe 1 3.000 12c 0. 0. 0.3553 O 1 -2.000 18e 0.3072 0. 1/4 WYCK e c ITF Fe 1 B=0.75 ITF O 1 B=0.87 REM XDP (X-ray diffraction from a powder) REM RVP RVAL 0.012 COL ICSD Collection Code 79196 DATE Recorded Oct 14, 1996 NAME Iron oxide (2/3) - gamma FORM Fe21.34 O32 = Fe21.34 O32 TITL Vacancy ordering in gamma-Fe2 O3: synchrotron X-ray powder diffraction and high-resolution electron microscopy studies REF Journal of Applied Crystallography JACGA 28 (1995) 141-145 AUT Shmakov A N, Kryukova˙G˙N, Tsybulya˙S˙V, Chuvilin˙A˙L, Solovyeva˙L˙P CELL a=8.347(0) b=8.347(0) c=8.347(0) à=90.0 á=90.0 ç=90.0 V=581.6 Z=1 SGR P 43 3 2 (212) - cubic CLAS 432 (Hermann-Mauguin) - O (Schoenflies) PRS cP53 ANX A21X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.999 8c 0.9921(5) 0.9921(5) 0.9921(5) Fe 2 2.999 12d 0.8650(5) 0.6150(5) 7/8 Fe 3 2.999 4b 3/8 1/8 7/8 0.335(5) O 1 -2.000 8c 0.861(1) 0.861(1) 0.861(1) O 2 -2.000 24e 0.372(1) 0.377(1) 0.876(2) WYCK e d c2 b ITF Fe 1 B=0.45 ITF Fe 2 B=0.45 ITF Fe 3 B=0.45 ITF O 1 B=0.45 ITF O 2 B=0.45 REM SNP (synchroton radiation, powder diffraction) REM F For a superstructure model with ordered vacancies, see entry 70048. RVAL 0.069 COL ICSD Collection Code 70048 DATE Recorded Oct 14, 1996 NAME Iron oxide (2/3) - gamma FORM Fe21.34 O32 = Fe21.34 O32 TITL Vacancy ordering in gamma-Fe2 O3: synchrotron X-ray powder diffraction and high-resolution electron microscopy studies REF Journal of Applied Crystallography JACGA 28 (1995) 141-145 AUT Shmakov A N, Kryukova˙G˙N, Tsybulya˙S˙V, Chuvilin˙A˙L, Solovyeva˙L˙P CELL a=8.347(0) b=8.347(0) c=25.042(1) à=90.0 á=90.0 ç=90.0 V=1744.9 Z=3 SGR P 41 21 2 (92) - tetragonal CLAS 422 (Hermann-Mauguin) - D4 (Schoenflies) PRS tP160 ANX A2X3 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8b 0.7421(5) 0.9921(5) 0.03903(2) Fe 12 3.000 8b 0.2579 0.0079 0.2057 Fe 13 3.000 8b 0.4921 0.7579 0.1224 Fe 2 3.000 4a 0.6150(5) 0.6150(5) 0. Fe 21 3.000 8b 0.385 0.385 1/6 Fe 3 3.000 8b 3/8 0.135 0.08 Fe 31 3.000 8b 0.865 5/8 0.0867 Fe 32 3.000 8b 7/8 0.365 0.003 Fe 4 3.000 4a 1/8 1/8 0. O 1 -2.000 8b 0.611(1) 0.861(1) -0.0047(3) O 11 -2.000 8b 0.361 0.889 0.0787 O 12 -2.000 8b 0.389 0.139 0.162 O 2 -2.000 8b 0.122(1) 0.377(1) 0.0003(6) O 21 -2.000 8b 0.877 0.378 0.0837 O 22 -2.000 8b 0.878 0.623 1/6 O 3 -2.000 8b 0.374 0.628 0.0007 O 31 -2.000 8b 0.128 0.126 0.084 O 32 -2.000 8b 0.626 0.372 0.1673 O 4 -2.000 8b 0.373 0.376 0.0843 O 41 -2.000 8b 0.624 0.627 0.0823 O 42 -2.000 8b 0.124 0.873 0.001 WYCK b19 a2 ITF Fe 1 B=0.45 ITF Fe 12 B=0.45 ITF Fe 13 B=0.45 ITF Fe 2 B=0.45 ITF Fe 21 B=0.45 ITF Fe 3 B=0.45 ITF Fe 31 B=0.45 ITF Fe 32 B=0.45 ITF Fe 4 B=0.45 ITF O 1 B=0.45 ITF O 11 B=0.45 ITF O 12 B=0.45 ITF O 2 B=0.45 ITF O 21 B=0.45 ITF O 22 B=0.45 ITF O 3 B=0.45 ITF O 31 B=0.45 ITF O 32 B=0.45 ITF O 4 B=0.45 ITF O 41 B=0.45 ITF O 42 B=0.45 REM SNP (synchroton radiation, powder diffraction) REM F Superstructure model with vacancies ordered compared to entries 79196 (cubic) and 35643 (tetragonal). Coordinates in the database calculated as described in the paper. RVAL 0.078 COL ICSD Collection Code 81248 DATE Recorded Nov 5, 1997 NAME Diiron(III) oxide - alpha MINR Hematite - synthetic MINR Hematite group FORM Fe2 O3 = Fe2 O3 TITL Synchrotron X-ray study of the electron density in alphaFe2 O3 REF Acta Crystallographica B (39,1983-) ASBSD 50 (1994) 435-441 AUT Maslen E N, Streltsov˙V˙A, Streltsova˙N˙R, Ishizawa˙N CELL a=5.036(1) b=5.036(1) c=13.747(1) à=90.0 á=90.0 ç=120.0 V=301.9 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- Fe 1 3.000 12c 0. 0. 0.35528(1) O 1 -2.000 18e 0.69389(9) 0. 1/4 WYCK e c ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Fe 1 0.0033 0.0033 0.0033 0.0016 0.0000 0.0000 (0) (0) (0) (0) O 1 0.0038 0.0040 0.0043 0.0020 0.0006 0.0011 (1) (1) (1) (1) (0) (1) REM SNS (synchroton radiation, single crystal) REM DEN (accurate electron density determination) RVAL 0.018 COL ICSD Collection Code 64829 DATE Recorded Nov 10, 1997 NAME Iron(III) magnesium oxide (2.96/0.04/4) MINR Magnetite - from Iron County, Utah MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL The Structure of Magnetite: Defect Structure II REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 1718-1723 AUT Fleet M E CELL a=8.393(1) b=8.393(1) c=8.393(1) à=90.0 á=90.0 ç=90.0 V=591.2 D=5.18 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.99 Fe 2 2.500 16d 1/2 1/2 1/2 Fe 3 3.000 8b 3/8 3/8 3/8 0.010(4) O 1 -2.000 32e 0.2549(1) 0.2549(1) 0.2549(1) WYCK e d b a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Fe 1 0.3440 0.3440 0.3440 0.0000 0.0000 0.0000 (170) (170) (170) Fe 2 0.4530 0.4530 0.4530 0.0460 0.0460 0.0460 (140) (140) (140) (50) (50) (50) Fe 3 0.3440 0.3440 0.3440 0.0000 0.0000 0.0000 (170) (170) (170) O 1 0.5090 0.5090 0.5090 0.0030 0.0030 0.0030 (440) (440) (440) (170) (170) (170) REM M PDF 19-629, cp. 26410 RVAL 0.024 TEST Calculated density unusual but tolerable. (Code 23) 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 20596 DATE Recorded Jan 1, 1980; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL The electron diffraction pattern investigation of Fe3 O4 REF Doklady Akademii Nauk SSSR DANKA 132 (1960) 110-113 AUT Dvorjankina G G, Pinsker˙Z˙G CELL a=8.400(10) b=8.400(10) c=8.400(10) à=90.0 á=90.0 ç=90.0 V=592.7 D=5.18 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 Fe 2 2.500 16d 1/2 1/2 1/2 O 1 -2.000 32e 0.258(2) 0.258(2) 0.258(2) WYCK e d a ITF Fe 1 B=0.3 ITF Fe 2 B=0.3 ITF O 1 B=0.5 REM EDS (electron diffraction from a single crystal) REM M PDF 19-629 RVAL 0.154 COL ICSD Collection Code 26410 DATE Recorded Dec 31, 1981; updated Jun 26, 1998 NAME Iron diiron(III) oxide MINR Magnetite MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL The Structure of Magnetite REF Acta Crystallographica B (24,1968-38,1982) ACBCA 37 (1981) 917-920 AUT Fleet M E CELL a=8.394(1) b=8.394(1) c=8.394(1) à=90.0 á=90.0 ç=90.0 V=591.5 D=5.18 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 Fe 2 2.500 16d 1/2 1/2 1/2 O 1 -2.000 32e 0.2549(1) 0.2549(1) 0.2549(1) WYCK e d a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Fe 1 0.0035 0.0035 0.0035 0.0000 0.0000 0.0000 (1) (1) (1) Fe 2 0.0046 0.0046 0.0046 0.0004 0.0004 0.0004 (1) (1) (1) (0) (0) (0) O 1 0.0054 0.0054 0.0054 -0.0000 -0.0000 -0.0000 (2) (2) (2) (2) (2) (2) REM M PDF 19-629 RVAL 0.033 TEST Calculated density unusual but tolerable. (Code 23) 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 27898 DATE Recorded Jan 1, 1980; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL The Electrostatic Contribution to the Lattice Energy of Some Ordered Spinels REF Journal of Chemical Physics JCPSA 18 (1950) 1032-1034 AUT de Boer F, van Santen˙J˙H, Verwey˙E˙J˙W CELL a=8.390 b=8.390 c=8.390 à=90.0 á=90.0 ç=90.0 V=590.6 D=5.12 Z=8 SGR F d -3 m S (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 0. 0. 0. Fe 2 3.000 16c 1/8 1/8 1/8 0.5 Fe 3 2.000 16c 1/8 1/8 1/8 0.5 O 1 -2.000 32e 0.385 0.385 0.385 WYCK e c a REM M No difference above and below transition pt (120 K) reported REM M PDF 19-629 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 27899 DATE Recorded Jan 1, 1980; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite FORM Fe3 O4 = Fe3 O4 TITL The Electrostatic Contribution to the Lattice Energy of Some Ordered Spinels REF Journal of Chemical Physics JCPSA 18 (1950) 1032-1034 AUT de Boer F, van Santen˙J˙H, Verwey˙E˙J˙W CELL a=8.390 b=8.390 c=8.390 à=90.0 á=90.0 ç=90.0 V=590.6 Z=8 SGR F d -3 m S (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 0. 0. 0. Fe 2 3.000 16c 1/8 1/8 1/8 0.5 Fe 3 2.000 16c 1/8 1/8 1/8 0.5 O 1 -2.000 32e 0.385 0.385 0.385 WYCK e c a REM TEM below transition point of 120 K REM B Author proposes an ordered distribution within the octahedral interstices. REM M See entry 27898 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 29129 DATE Recorded Sep 25, 1986; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL The Structure of Magnetite and the Spinels REF Nature (London) NATUA 95 (1915) 561 AUT Bragg W H CELL a=8.320 b=8.320 c=8.320 à=90.0 á=90.0 ç=90.0 V=575.9 D=5.20 Z=8 SGR F d -3 m S (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 8a 0. 0. 0. Fe 2 3.000 16d 5/8 5/8 5/8 O 1 -2.000 32e 3/8 3/8 3/8 WYCK e d a REM M PDF 19-629 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 31156 DATE Recorded Sep 25, 1986; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite low - synthetic from melt MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Neutron Diffraction Investigation of the 119 K Transition in Magnetite REF Physical Review (1,1893-132,1963/141,1966-188,1969) PHRVA 110 (1958) 1050-1057 AUT Hamilton W C CELL a=5.912 b=5.945 c=8.388 à=90.0 á=90.0 ç=90.0 V=294.8 D=5.21 Z=4 SGR I m m a (74) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oI28 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 4e 0. 1/4 1/8 Fe 2 3.000 4d 1/4 1/4 3/4 Fe 3 2.000 4b 0. 0. 1/2 O 1 -2.000 8h 0. 0.5237 0.2445 O 2 -2.000 8i 0.2445 1/4 -0.0154 WYCK i h e d b REM NDS (neutron diffraction from a single crystal) REM TEM 105 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 31157 DATE Recorded Jan 1, 1980; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite - synthetic from melt MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Neutron Diffraction Investigation of the 119 K Transition in Magnetite REF Physical Review (1,1893-132,1963/141,1966-188,1969) PHRVA 110 (1958) 1050-1057 AUT Hamilton W C CELL a=8.394 b=8.394 c=8.394 à=90.0 á=90.0 ç=90.0 V=591.4 D=5.20 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 8a 1/8 1/8 1/8 Fe 2 3.000 16d 1/2 1/2 1/2 O 1 -2.000 32e 0.2548(2) 0.2548(2) 0.2548(2) WYCK e d a ITF Fe 1 B=0.49 ITF Fe 2 B=0.49 ITF O 1 B=0.49 REM NDS (neutron diffraction from a single crystal) REM M PDF 19-629 TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 35000 DATE Recorded Dec 31, 1982; updated Jun 26, 1998 NAME Iron diiron(III) oxide MINR Magnetite low MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Structure of magnetite Fe3 O4 below the Verwey transition temperature REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 2121-2133 AUT Iizumi M, Koetzle˙T˙F, Shirane˙G, Chikazumi˙S, Matsui˙M, Todo˙S CELL a=5.934(1) b=5.925(1) c=16.752(4) à=90.0 á=90.0 ç=90.0 V=589.0 D=5.20 Z=8 SGR P m c a (57) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 4d 1/4 0. 0.0625 Fe 2 2.000 4d 1/4 1/2 0.1875 Fe 3 3.000 4b 0. 1/2 0. Fe 4 3.000 4c 0. 0. 1/4 Fe 5 3.000 4d 1/4 1/4 3/8 Fe 6 3.000 4d 1/4 3/4 3/8 O 1 -2.000 4d 1/4 0.2596 -0.0024 O 2 -2.000 4d 1/4 0.7404 -0.0024 O 3 -2.000 4d 1/4 0.2404 0.2524 O 4 -2.000 4d 1/4 0.7596 0.2524 O 5 -2.000 8e -0.0096 0. 0.1274 O 6 -2.000 8e -0.0096 1/2 0.1226 WYCK e2 d8 c b ITF Fe 1 B=0.05 ITF Fe 2 B=0.05 ITF Fe 3 B=0.13 ITF Fe 4 B=0.14 ITF Fe 5 B=0.1 ITF Fe 6 B=0.01 ITF O 1 B=0.16 ITF O 2 B=0.13 ITF O 3 B=0.27 ITF O 4 B=0.2 ITF O 5 B=0.17 ITF O 6 B=0.11 REM M Idealized coordinates derived from structure above 120 K, cp. 35001 TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) 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 35001 DATE Recorded Dec 31, 1982; updated Jun 26, 1998 NAME Iron diiron(III) oxide MINR Magnetite low MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Structure of magnetite Fe3 O4 below the Verwey transition temperature REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 2121-2133 AUT Iizumi M, Koetzle˙T˙F, Shirane˙G, Chikazumi˙S, Matsui˙M, Todo˙S CELL a=5.934(1) b=5.925(1) c=16.752(4) à=90.0 á=90.0 ç=90.0 V=589.0 D=5.20 Z=8 SGR P m c a (57) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 4d 1/4 0.0049(3) 0.0635(1) Fe 2 2.000 4d 1/4 0.5067(2) 0.1887(1) Fe 3 3.000 4b 0. 1/2 0. Fe 4 3.000 4c 0. 0.0099(3) 1/4 Fe 5 3.000 4d 1/4 0.2643(4) 0.3789(1) Fe 6 3.000 4d 1/4 0.7549(5) 0.3746(2) O 1 -2.000 4d 1/4 0.2630(6) -0.0027(2) O 2 -2.000 4d 1/4 0.7477(6) -0.0009(2) O 3 -2.000 4d 1/4 0.2461(7) 0.2540(2) O 4 -2.000 4d 1/4 0.7696(6) 0.2527(2) O 5 -2.000 8e -0.0116(6) 0.0089(3) 0.1295(2) O 6 -2.000 8e -0.0067(6) 0.5050(3) 0.1244(1) WYCK e2 d8 c b ITF Fe 1 B=0.05 ITF Fe 2 B=0.05 ITF Fe 3 B=0.13 ITF Fe 4 B=0.14 ITF Fe 5 B=0.1 ITF Fe 6 B=0.01 ITF O 1 B=0.16 ITF O 2 B=0.13 ITF O 3 B=0.27 ITF O 4 B=0.2 ITF O 5 B=0.17 ITF O 6 B=0.11 REM TEM 10 REM M Real cell has a and b doubled, C1c1 with beta= 90.20(3), Z=32 RVAL 0.055 TEST Calculated density unusual but tolerable. (Code 23) 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 35002 DATE Recorded Dec 31, 1982; updated Jun 26, 1998 NAME Iron diiron(III) oxide MINR Magnetite low MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Structure of magnetite Fe3 O4 below the Verwey transition temperature REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 2121-2133 AUT Iizumi M, Koetzle˙T˙F, Shirane˙G, Chikazumi˙S, Matsui˙M, Todo˙S CELL a=5.934(1) b=5.925(1) c=16.752(4) à=90.0 á=90.0 ç=90.0 V=589.0 Z=8 SGR P m c 21 (26) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 2a 0. 0. 0.3125 Fe 2 2.000 2b 1/2 0. 0.0625 Fe 3 2.000 2b 1/2 1/2 0.1875 Fe 4 2.000 2a 0. 1/2 0.3125 Fe 5 3.000 4c 1/4 1/2 0. Fe 6 3.000 2a 0. 1/4 1/8 Fe 7 3.000 2a 0. 3/4 1/8 Fe 8 3.000 4c 1/4 0. 1/4 Fe 9 3.000 2b 1/2 1/4 3/8 Fe 10 3.000 2b 1/2 3/4 3/8 O 1 -2.000 2a 0. 0.2596 0.0024 O 2 -2.000 2b 1/2 0.2596 -0.0024 O 3 -2.000 2a 0. 0.7404 0.0024 O 4 -2.000 2b 1/2 0.7404 -0.0024 O 5 -2.000 4c 0.2404 0. 0.1274 O 6 -2.000 4c 0.2404 1/2 0.1226 O 7 -2.000 2a 0. 0.2404 0.2476 O 8 -2.000 2b 1/2 0.2404 0.2524 O 9 -2.000 2a 0. 0.7596 0.2476 O 10 -2.000 2b 1/2 0.7596 0.2524 O 11 -2.000 4c 0.2596 0. 0.3726 O 12 -2.000 4c 0.2596 1/2 0.3774 WYCK c6 b8 a8 ITF Fe 1 B=0.05 ITF Fe 2 B=0.05 ITF Fe 3 B=0.08 ITF Fe 4 B=0.08 ITF Fe 5 B=0.13 ITF Fe 6 B=0.1 ITF Fe 7 B=0.01 ITF Fe 8 B=0.14 ITF Fe 9 B=0.1 ITF Fe 10 B=0.01 ITF O 1 B=0.13 ITF O 2 B=0.16 ITF O 3 B=0.16 ITF O 4 B=0.13 ITF O 5 B=0.17 ITF O 6 B=0.11 ITF O 7 B=0.27 ITF O 8 B=0.27 ITF O 9 B=0.2 ITF O 10 B=0.2 ITF O 11 B=0.17 ITF O 12 B=0.11 REM M Idealized coordinates derived from structure above 120 K, cp. 35003 REM M Real cell has a and b doubled, C1c1 with beta= 90.20(3), Z=32 TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) 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 35003 DATE Recorded Dec 31, 1982; updated Jun 26, 1998 NAME Iron diiron(III) oxide MINR Magnetite low MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Structure of magnetite Fe3 O4 below the Verwey transition temperature REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 2121-2133 AUT Iizumi M, Koetzle˙T˙F, Shirane˙G, Chikazumi˙S, Matsui˙M, Todo˙S CELL a=5.934(1) b=5.925(1) c=16.752(4) à=90.0 á=90.0 ç=90.0 V=589.0 D=5.20 Z=8 SGR P m c 21 (26) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 2a 0. 0.0026(14) 0.4370(8) Fe 2 2.000 2b 1/2 0.0065(13) 0.0640(7) Fe 3 2.000 2b 1/2 0.5087(12) 0.1891(8) Fe 4 2.000 2a 0. 0.5044(13) 0.3117(7) Fe 5 3.000 4c 0.2539(14) 0.5027(14) -0.0002 Fe 6 3.000 2a 0. 0.2597(14) 0.1213(7) Fe 7 3.000 2a 0. 0.7603(14) 0.1263(7) Fe 8 3.000 4c 0.2433(12) 0.0098(5) 0.2476(10) Fe 9 3.000 2b 1/2 0.2680(12) 0.3787(7) Fe 10 3.000 2b 1/2 0.7504(15) 0.3753(9) O 1 -2.000 2a 0. 0.2484(24) 0.0012(9) O 2 -2.000 2b 1/2 0.2686(23) -0.0032(9) O 3 -2.000 2a 0. 0.7439(22) 0.0020(9) O 4 -2.000 2b 1/2 0.7440(24) -0.0006(9) O 5 -2.000 4c 0.2407(18) 0.0085(16) 0.1291(12) O 6 -2.000 4c 0.2449(21) 0.5067(16) 0.1239(6) O 7 -2.000 2a 0. 0.2356(20) 0.2464(11) O 8 -2.000 2b 1/2 0.2563(18) 0.2555(10) O 9 -2.000 2a 0. 0.7761(24) 0.2492(10) O 10 -2.000 2b 1/2 0.7638(24) 0.2549(10) O 11 -2.000 4c 0.2640(21) 0.0096(17) 0.3706(10) O 12 -2.000 4c 0.2575(19) 0.5042(15) 0.3755(6) WYCK c6 b8 a8 ITF Fe 1 B=0.05 ITF Fe 2 B=0.05 ITF Fe 3 B=0.08 ITF Fe 4 B=0.08 ITF Fe 5 B=0.13 ITF Fe 6 B=0.1 ITF Fe 7 B=0.01 ITF Fe 8 B=0.14 ITF Fe 9 B=0.1 ITF Fe 10 B=0.01 ITF O 1 B=0.13 ITF O 2 B=0.16 ITF O 3 B=0.16 ITF O 4 B=0.13 ITF O 5 B=0.17 ITF O 6 B=0.11 ITF O 7 B=0.27 ITF O 8 B=0.27 ITF O 9 B=0.2 ITF O 10 B=0.2 ITF O 11 B=0.17 ITF O 12 B=0.11 REM TEM 10 REM NDS (neutron diffraction from a single crystal) REM M Real cell has a and b doubled, C1c1 with beta= 90.20(3), Z= 32, B-values fixed, taken from 35001 with SGR Pmca RVAL 0.052 TEST Calculated density unusual but tolerable. (Code 23) 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 36314 DATE Recorded Jan 1, 1980; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL The scattering power of oxygen and iron for X-Rays REF Proceedings of the Physical Society, London PPSOA 38 (1926) 482-487 AUT Claassen A A CELL a=8.400 b=8.400 c=8.400 à=90.0 á=90.0 ç=90.0 V=592.7 D=5.18 Z=8 SGR F d -3 m S (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 8a 0. 0. 0. Fe 2 3.000 16d 5/8 5/8 5/8 O 1 -2.000 32e 0.379(1) 0.379(1) 0.379(1) WYCK e d a REM M PDF 19-629 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 49549 DATE Recorded Dec 31, 1984; updated Jun 26, 1998 NAME Iron diiron(III) oxide MINR Magnetite - from a magnetite chlorite schist, Dana collection, annealed MINR Spinel group FORM Fe3 O4 = Fe3 O4 FORM Fe3.005 O4 TITL The Structure of Magnetite: Two Annealed Natural Magnetites, Fe3.005 O4 and Fe2.96 Mg.04 O4 REF Acta Crystallographica C (39,1983-) ACSCE 40 (1984) 1491-1493 AUT Fleet M E CELL a=8.397(1) b=8.397(1) c=8.397(1) à=90.0 á=90.0 ç=90.0 V=592.0 D=5.20 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 Fe 2 2.500 16d 1/2 1/2 1/2 O 1 -2.000 32e 0.25468(7) 0.25468(7) 0.25468(7) WYCK e d a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Fe 1 0.3880 0.3880 0.3880 0.0000 0.0000 0.0000 (70) (70) (70) Fe 2 0.5040 0.5040 0.5040 0.0590 0.0590 0.0590 (80) (80) (80) (30) (30) (30) O 1 0.5970 0.5970 0.5970 -0.0410 -0.0410 -0.0410 (130) (130) (130) (120) (120) (120) REM M PDF 19-629 RVAL 0.015 TEST Calculated density unusual but tolerable. (Code 23) 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 30860 DATE Recorded Mar 7, 1985; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Crystal structure and cation distribution in titanomagnetites (Fe3- x Tix O4) REF American Mineralogist AMMIA 69 (1984) 754-770 AUT Wechsler B A, Lindsley˙D˙H, Prewitt˙C˙T CELL a=8.396(0) b=8.396(0) c=8.396(0) à=90.0 á=90.0 ç=90.0 V=591.8 D=5.18 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 Fe 2 3.000 16d 1/2 1/2 1/2 0.5 Fe 3 2.000 16d 1/2 1/2 1/2 0.5 O 1 -2.000 32e 0.25470(18) 0.25470(18) 0.25470(18) WYCK e d a ITF Fe 1 B=0.37(4) ITF Fe 2 B=0.47(4) ITF Fe 3 B=0.47(4) ITF O 1 B=0.64(5) REM M PDF 19-629, sample MT100-1350 REM NDP (neutron diffraction from a powder) RVAL 0.010 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 65338 DATE Recorded Dec 4, 1989; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite - from a magnetite chlorite schist, Dana collection 633 MINR Spinel group FORM Fe3 O4 = Fe3 O4 FORM Fe3.005 O4 TITL The structure of magnetite: Symmetry of cubic spinels REF Journal of Solid State Chemistry JSSCB 62 (1986) 75-82 AUT Fleet M E CELL a=8.394(1) b=8.394(1) c=8.394(1) à=90.0 á=90.0 ç=90.0 V=591.5 D=5.18 Z=8 SGR F -4 3 m (216) - cubic CLAS -43m (Hermann-Mauguin) - Td (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 4a 0. 0. 0. Fe 2 2.000 4b 1/2 1/2 1/2 Fe 3 3.000 16e 0.6253(1) 0.6253(1) 0.6253(1) O 1 -2.000 16e 0.8722(8) 0.8722(8) 0.8722(8) O 2 -2.000 16e 0.3817(4) 0.3817(4) 0.3817(4) WYCK e3 b a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Fe 1 0.3510 0.3510 0.3510 0.0000 0.0000 0.0000 (160) (160) (160) Fe 2 0.3420 0.3420 0.3420 0.0000 0.0000 0.0000 (170) (170) (170) Fe 3 0.4730 0.4730 0.4730 0.0510 0.0510 0.0510 (120) (120) (120) (70) (70) (70) O 1 0.3550 0.3550 0.3550 0.1240 0.1240 0.1240 (440) (440) (440) (650) (650) (650) O 2 0.7950 0.7950 0.7950 -0.2740 -0.2740 -0.2740 (610) (610) (610) (460) (460) (460) REM M PDF 19-629, R(Fd3-m)=0.025, cp. 49549 RVAL 0.024 TEST Calculated density unusual but tolerable. (Code 23) 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 65339 DATE Recorded Dec 4, 1989; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite - from a magnetite chlorite schist, Dana collection FORM Fe3 O4 = Fe3 O4 TITL The structure of magnetite: Symmetry of cubic spinels REF Journal of Solid State Chemistry JSSCB 62 (1986) 75-82 AUT Fleet M E CELL a=8.394(1) b=8.394(1) c=8.394(1) à=90.0 á=90.0 ç=90.0 V=591.5 D=5.18 Z=8 SGR F d -3 m S (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 8a 0. 0. 0. Fe 2 3.000 16d 5/8 5/8 5/8 O 1 -2.000 32e 0.37986(8) 0.37986(8) 0.37986(8) WYCK e d a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Fe 1 0.3480 0.3480 0.3480 0.0000 0.0000 0.0000 (110) (110) (110) Fe 2 0.4640 0.4650 0.4650 0.0480 0.0480 0.0480 (110) (110) (110) (30) (30) (30) O 1 0.5410 0.5410 0.5410 -0.0440 -0.0440 -0.0440 (180) (180) (180) (120) (120) (120) REM M PDF 19-626 RVAL 0.022 TEST Calculated density unusual but tolerable. (Code 23) 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 65340 DATE Recorded Dec 4, 1989; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite - from a magnetite chlorite schist, Dana collection FORM Fe3 O4 = Fe3 O4 TITL The structure of magnetite: Symmetry of cubic spinels REF Journal of Solid State Chemistry JSSCB 62 (1986) 75-82 AUT Fleet M E CELL a=8.399(1) b=8.399(1) c=8.399(1) à=90.0 á=90.0 ç=90.0 V=592.4 D=5.18 Z=8 SGR F d -3 m S (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 8a 0. 0. 0. Fe 2 3.000 16d 5/8 5/8 5/8 O 1 -2.000 32e 0.37987(6) 0.37987(6) 0.37987(6) WYCK e d a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Fe 1 0.3390 0.3390 0.3390 0.0000 0.0000 0.0000 (60) (60) (60) Fe 2 0.4690 0.4690 0.4690 0.0520 0.0520 0.0520 (60) (60) (60) (30) (30) (30) O 1 0.5500 0.5500 0.5500 -0.0310 -0.0310 -0.0310 (90) (90) (90) (90) (90) (90) REM M PDF 19-629 RVAL 0.022 TEST Calculated density unusual but tolerable. (Code 23) 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 65341 DATE Recorded Dec 4, 1989; updated Jun 29, 1998 NAME Iron diiron(III) oxide MINR Magnetite - from a magnetite chlorite schist, Dana collection, annealed FORM Fe3 O4 = Fe3 O4 TITL The structure of magnetite: Symmetry of cubic spinels REF Journal of Solid State Chemistry JSSCB 62 (1986) 75-82 AUT Fleet M E CELL a=8.397(1) b=8.397(1) c=8.397(1) à=90.0 á=90.0 ç=90.0 V=592.0 D=5.18 Z=8 SGR F d -3 m S (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.000 8a 0. 0. 0. Fe 2 3.000 16d 5/8 5/8 5/8 O 1 -2.000 32e 0.37972(6) 0.37972(6) 0.37972(6) WYCK e d a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Fe 1 0.3870 0.3870 0.3870 0.0000 0.0000 0.0000 (70) (70) (70) Fe 2 0.5030 0.5030 0.5030 0.0560 0.0560 0.0560 (70) (70) (70) (30) (30) (30) O 1 0.5930 0.5930 0.5930 -0.0290 -0.0290 -0.0290 (120) (120) (120) (110) (110) (110) REM M PDF 19-629 RVAL 0.017 TEST Calculated density unusual but tolerable. (Code 23) 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 75627 DATE Recorded Apr 22, 1996; updated Jun 29, 1998 NAME Iron diiron(III) tetraoxide MINR Magnetite - synthetic, annealed at 1173 K for 28 h MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Crystal structures and cation distributions in simple spinels from powder XRD structural refinements: Mg Cr2 O4, Zn Cr2 O4, Fe3 O4 and the temperature dependence of the cation distributionin Zn Al2 O4 REF Physics and Chemistry of Minerals (Germany) PCMID 20 (1994) 541-555 AUT O'Neill H St C, Dollase˙W˙A CELL a=8.397(0) b=8.397(0) c=8.397(0) à=90.0 á=90.0 ç=90.0 V=592.1 D=5.18 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 Fe 2 2.500 16d 1/2 1/2 1/2 O 1 -2.000 32e 0.2550(2) 0.2550(2) 0.2550(2) WYCK e d a ITF Fe 1 B=0.46(3) ITF Fe 2 B=0.59(3) ITF O 1 B=0.64(6) REM XDP (X-ray diffraction from a powder) REM RVP REM M PDF 19-629, xyz(O) from different measurements varies from .2549 to .2559, given data fram table 9 RVAL 0.031 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 82428 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.894 O4 = Fe2.894 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.392(0) b=8.392(0) c=8.392(0) à=90.0 á=90.0 ç=90.0 V=591.1 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.962(4) Fe 2 2.647 16d 1/2 1/2 1/2 0.966(4) O 1 -2.000 32e 0.25484(11) 0.25484(11) 0.25484(11) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0019 0.0019 0.0019 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0022 0.0022 0.0022 -0.0002 -0.0002 -0.0002 (1) (1) (1) (1) (1) (1) REM TEM 273 RVAL 0.010 COL ICSD Collection Code 82429 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.887 O4 = Fe2.887 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.390(1) b=8.390(1) c=8.390(1) à=90.0 á=90.0 ç=90.0 V=590.6 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.961(3) Fe 2 2.657 16d 1/2 1/2 1/2 0.963(3) O 1 -2.000 32e 0.25487(8) 0.25487(8) 0.25487(8) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0017 0.0017 0.0017 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0021 0.0021 0.0021 -0.0001 -0.0001 -0.0001 (0) (0) (0) (1) (1) (1) REM TEM 226 RVAL 0.009 COL ICSD Collection Code 82430 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.894 O4 = Fe2.894 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.388(0) b=8.388(0) c=8.388(0) à=90.0 á=90.0 ç=90.0 V=590.2 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.962(4) Fe 2 2.647 16d 1/2 1/2 1/2 0.966(3) O 1 -2.000 32e 0.25484(9) 0.25484(9) 0.25484(9) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0015 0.0015 0.0015 0.0003 0.0003 0.0003 (0) (0) (0) (0) (0) (0) O 1 0.0018 0.0018 0.0018 -0.0002 -0.0002 -0.0002 (0) (0) (0) (1) (1) (1) REM TEM 177 RVAL 0.010 COL ICSD Collection Code 82431 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.897 O4 = Fe2.897 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.388(0) b=8.388(0) c=8.388(0) à=90.0 á=90.0 ç=90.0 V=590.1 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.965(4) Fe 2 2.642 16d 1/2 1/2 1/2 0.966(3) O 1 -2.000 32e 0.25484(9) 0.25484(9) 0.25484(9) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0014 0.0014 0.0014 0.0003 0.0003 0.0003 (0) (0) (0) (0) (0) (0) O 1 0.0017 0.0017 0.0017 -0.0002 -0.0002 -0.0002 (0) (0) (0) (1) (1) (1) REM TEM 148 RVAL 0.010 COL ICSD Collection Code 82432 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.910 O4 = Fe2.91 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.387(0) b=8.387(0) c=8.387(0) à=90.0 á=90.0 ç=90.0 V=590.0 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.970(4) Fe 2 2.624 16d 1/2 1/2 1/2 0.970(4) O 1 -2.000 32e 0.25506(1) 0.25506(1) 0.25506(1) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0009 0.0009 0.0009 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0013 0.0013 0.0013 0.0003 0.0003 0.0003 (0) (0) (0) (0) (0) (0) O 1 0.0017 0.0017 0.0017 -0.0001 -0.0001 -0.0001 (1) (1) (1) (1) (1) (1) REM TEM 126 RVAL 0.012 COL ICSD Collection Code 82433 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.886 O4 = Fe2.886 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.387(0) b=8.387(0) c=8.387(0) à=90.0 á=90.0 ç=90.0 V=590.0 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.960(4) Fe 2 2.658 16d 1/2 1/2 1/2 0.963(4) O 1 -2.000 32e 0.25491(10) 0.25491(10) 0.25491(10) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0014 0.0014 0.0014 0.0003 0.0003 0.0003 (0) (0) (0) (0) (0) (0) O 1 0.0017 0.0017 0.0017 -0.0002 -0.0002 -0.0002 (1) (1) (1) (1) (1) (1) REM TEM 148 RVAL 0.010 COL ICSD Collection Code 82434 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.890 O4 = Fe2.89 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.389(0) b=8.389(0) c=8.389(0) à=90.0 á=90.0 ç=90.0 V=590.4 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.960(5) Fe 2 2.653 16d 1/2 1/2 1/2 0.965(4) O 1 -2.000 32e 0.25484(10) 0.25484(10) 0.25484(10) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0015 0.0015 0.0015 0.0003 0.0003 0.0003 (0) (0) (0) (0) (0) (0) O 1 0.0018 0.0018 0.0018 -0.0001 -0.0001 -0.0001 (1) (1) (1) (1) (1) (1) REM TEM 174 RVAL 0.012 COL ICSD Collection Code 82435 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.878 O4 = Fe2.878 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.390(0) b=8.390(0) c=8.390(0) à=90.0 á=90.0 ç=90.0 V=590.7 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.956(4) Fe 2 2.670 16d 1/2 1/2 1/2 0.961(4) O 1 -2.000 32e 0.25476(11) 0.25476(11) 0.25476(11) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0017 0.0017 0.0017 0.0003 0.0003 0.0003 (0) (0) (0) (0) (0) (0) O 1 0.0021 0.0021 0.0021 -0.0002 -0.0002 -0.0002 (1) (1) (1) (1) (1) (1) REM TEM 225 RVAL 0.012 COL ICSD Collection Code 82436 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.886 O4 = Fe2.886 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.393(0) b=8.393(0) c=8.393(0) à=90.0 á=90.0 ç=90.0 V=591.3 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.960(4) Fe 2 2.658 16d 1/2 1/2 1/2 0.963(4) O 1 -2.000 32e 0.25488(11) 0.25488(11) 0.25488(11) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0019 0.0019 0.0019 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0022 0.0022 0.0022 -0.0002 -0.0002 -0.0002 (1) (1) (1) (1) (1) (1) REM TEM 274 RVAL 0.012 COL ICSD Collection Code 82437 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.897 O4 = Fe2.897 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.396(0) b=8.396(0) c=8.396(0) à=90.0 á=90.0 ç=90.0 V=591.8 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX A8B15X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.963(4) Fe 2 2.643 16d 1/2 1/2 1/2 0.967(4) O 1 -2.000 32e 0.25488(11) 0.25488(11) 0.25488(11) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0015 0.0015 0.0015 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0021 0.0021 0.0021 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0023 0.0023 0.0023 -0.0002 -0.0002 -0.0002 (1) (1) (1) (1) (1) (1) REM TEM 297 RVAL 0.012 COL ICSD Collection Code 82438 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.946 O4 = Fe2.946 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.392(1) b=8.392(1) c=8.392(1) à=90.0 á=90.0 ç=90.0 V=591.1 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.976(9) Fe 2 2.575 16d 1/2 1/2 1/2 0.985(9) O 1 -2.000 32e 0.25487(10) 0.25487(10) 0.25487(10) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0018 0.0018 0.0018 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0022 0.0022 0.0022 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0024 0.0024 0.0024 -0.0002 -0.0002 -0.0002 (1) (1) (1) (1) (1) (1) REM TEM 299 RVAL 0.013 COL ICSD Collection Code 82439 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.938 O4 = Fe2.938 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.400(1) b=8.400(1) c=8.400(1) à=90.0 á=90.0 ç=90.0 V=592.7 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.966(12) Fe 2 2.587 16d 1/2 1/2 1/2 0.986(11) O 1 -2.000 32e 0.25453(13) 0.25453(13) 0.25453(13) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0019 0.0019 0.0019 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0026 0.0026 0.0026 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0027 0.0027 0.0027 -0.0002 -0.0002 -0.0002 (1) (1) (1) (1) (1) (1) REM TEM 373 RVAL 0.014 COL ICSD Collection Code 82440 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.962 O4 = Fe2.962 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.408(1) b=8.408(1) c=8.408(1) à=90.0 á=90.0 ç=90.0 V=594.4 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.984(10) Fe 2 2.552 16d 1/2 1/2 1/2 0.989(9) O 1 -2.000 32e 0.25482(11) 0.25482(11) 0.25482(11) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0024 0.0024 0.0024 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0030 0.0030 0.0030 0.0001 0.0001 0.0001 (0) (0) (0) (0) (0) (0) O 1 0.0031 0.0031 0.0031 -0.0003 -0.0003 -0.0003 (1) (1) (1) (1) (1) (1) REM TEM 473 RVAL 0.012 COL ICSD Collection Code 82441 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.959 O4 = Fe2.959 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.413(1) b=8.413(1) c=8.413(1) à=90.0 á=90.0 ç=90.0 V=595.4 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.981(9) Fe 2 2.557 16d 1/2 1/2 1/2 0.989(9) O 1 -2.000 32e 0.25486(11) 0.25486(11) 0.25486(11) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0026 0.0026 0.0026 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0032 0.0032 0.0032 0.0001 0.0001 0.0001 (0) (0) (0) (0) (0) (0) O 1 0.0034 0.0034 0.0034 -0.0002 -0.0002 -0.0002 (1) (1) (1) (1) (1) (1) REM TEM 523 RVAL 0.011 COL ICSD Collection Code 82442 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.957 O4 = Fe2.957 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.418(1) b=8.418(1) c=8.418(1) à=90.0 á=90.0 ç=90.0 V=596.5 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.979(11) Fe 2 2.560 16d 1/2 1/2 1/2 0.989(10) O 1 -2.000 32e 0.25470(12) 0.25470(12) 0.25470(12) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0028 0.0028 0.0028 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0035 0.0035 0.0035 0.0000 0.0000 0.0000 (0) (0) (0) (0) (0) (0) O 1 0.0037 0.0037 0.0037 -0.0003 -0.0003 -0.0003 (1) (1) (1) (1) (1) (1) REM TEM 573 RVAL 0.014 COL ICSD Collection Code 82443 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.957 O4 = Fe2.957 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.425(0) b=8.425(0) c=8.425(0) à=90.0 á=90.0 ç=90.0 V=597.9 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.981(10) Fe 2 2.559 16d 1/2 1/2 1/2 0.988(9) O 1 -2.000 32e 0.25478(12) 0.25478(12) 0.25478(12) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0030 0.0030 0.0030 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0037 0.0037 0.0037 0.0000 0.0000 0.0000 (0) (0) (0) (0) (0) (0) O 1 0.0040 0.0040 0.0040 -0.0004 -0.0004 -0.0004 (1) (1) (1) (1) (1) (1) REM TEM 623 RVAL 0.013 COL ICSD Collection Code 82444 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.937 O4 = Fe2.937 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.431(0) b=8.431(0) c=8.431(0) à=90.0 á=90.0 ç=90.0 V=599.2 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.971(9) Fe 2 2.587 16d 1/2 1/2 1/2 0.983(9) O 1 -2.000 32e 0.25500(12) 0.25500(12) 0.25500(12) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0032 0.0032 0.0032 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0040 0.0040 0.0040 -0.0001 -0.0001 -0.0001 (0) (0) (0) (0) (0) (0) O 1 0.0042 0.0042 0.0042 -0.0003 -0.0003 -0.0003 (1) (1) (1) (1) (1) (1) REM TEM 673 RVAL 0.013 COL ICSD Collection Code 82445 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.936 O4 = Fe2.936 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.439(0) b=8.439(0) c=8.439(0) à=90.0 á=90.0 ç=90.0 V=600.9 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.972(9) Fe 2 2.589 16d 1/2 1/2 1/2 0.982(9) O 1 -2.000 32e 0.25505(13) 0.25505(13) 0.25505(13) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0035 0.0035 0.0035 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0042 0.0042 0.0042 -0.0001 -0.0001 -0.0001 (0) (0) (0) (0) (0) (0) O 1 0.0046 0.0046 0.0046 -0.0003 -0.0003 -0.0003 (1) (1) (1) (1) (1) (1) REM TEM 723 RVAL 0.013 COL ICSD Collection Code 82446 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.932 O4 = Fe2.932 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.445(1) b=8.445(1) c=8.445(1) à=90.0 á=90.0 ç=90.0 V=602.4 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.970(13) Fe 2 2.594 16d 1/2 1/2 1/2 0.981(12) O 1 -2.000 32e 0.25515(19) 0.25515(19) 0.25515(19) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0038 0.0038 0.0038 0.0000 0.0000 0.0000 (1) (1) (1) Fe 2 0.0046 0.0046 0.0046 -0.0002 -0.0002 -0.0002 (1) (1) (1) (0) (0) (0) O 1 0.0048 0.0048 0.0048 -0.0003 -0.0003 -0.0003 (2) (2) (2) (2) (2) (2) REM TEM 773 RVAL 0.018 COL ICSD Collection Code 82447 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.936 O4 = Fe2.936 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.439(0) b=8.439(0) c=8.439(0) à=90.0 á=90.0 ç=90.0 V=600.9 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.974(9) Fe 2 2.588 16d 1/2 1/2 1/2 0.981(9) O 1 -2.000 32e 0.25512(13) 0.25512(13) 0.25512(13) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0035 0.0035 0.0035 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0043 0.0043 0.0043 -0.0001 -0.0001 -0.0001 (0) (0) (0) (0) (0) (0) O 1 0.0047 0.0047 0.0047 -0.0004 -0.0004 -0.0004 (1) (1) (1) (1) (1) (1) REM TEM 723 RVAL 0.013 COL ICSD Collection Code 82448 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.933 O4 = Fe2.933 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.433(0) b=8.433(0) c=8.433(0) à=90.0 á=90.0 ç=90.0 V=599.7 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.973(9) Fe 2 2.592 16d 1/2 1/2 1/2 0.980(9) O 1 -2.000 32e 0.25488(14) 0.25488(14) 0.25488(14) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0033 0.0033 0.0033 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0040 0.0040 0.0040 -0.0000 -0.0000 -0.0000 (0) (0) (0) (0) (0) (0) O 1 0.0044 0.0044 0.0044 -0.0004 -0.0004 -0.0004 (1) (1) (1) (1) (1) (1) REM TEM 673 RVAL 0.014 COL ICSD Collection Code 82449 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.942 O4 = Fe2.942 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.426(0) b=8.426(0) c=8.426(0) à=90.0 á=90.0 ç=90.0 V=598.2 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.976(9) Fe 2 2.580 16d 1/2 1/2 1/2 0.983(9) O 1 -2.000 32e 0.25497(13) 0.25497(13) 0.25497(13) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0031 0.0031 0.0031 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0038 0.0038 0.0038 0.0000 0.0000 0.0000 (0) (0) (0) (0) (0) (0) O 1 0.0040 0.0040 0.0040 -0.0004 -0.0004 -0.0004 (1) (1) (1) (1) (1) (1) REM TEM 623 RVAL 0.014 COL ICSD Collection Code 82450 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.939 O4 = Fe2.939 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.420(0) b=8.420(0) c=8.420(0) à=90.0 á=90.0 ç=90.0 V=597.0 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.975(9) Fe 2 2.584 16d 1/2 1/2 1/2 0.982(8) O 1 -2.000 32e 0.25494(12) 0.25494(12) 0.25494(12) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0029 0.0029 0.0029 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0036 0.0036 0.0036 0.0000 0.0000 0.0000 (0) (0) (0) (0) (0) (0) O 1 0.0038 0.0038 0.0038 -0.0003 -0.0003 -0.0003 (1) (1) (1) (1) (1) (1) REM TEM 573 RVAL 0.013 COL ICSD Collection Code 82451 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.950 O4 = Fe2.95 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.415(0) b=8.415(0) c=8.415(0) à=90.0 á=90.0 ç=90.0 V=595.9 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.976(10) Fe 2 2.569 16d 1/2 1/2 1/2 0.987(9) O 1 -2.000 32e 0.25487(13) 0.25487(13) 0.25487(13) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0026 0.0026 0.0026 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0033 0.0033 0.0033 0.0001 0.0001 0.0001 (0) (0) (0) (0) (0) (0) O 1 0.0035 0.0035 0.0035 -0.0004 -0.0004 -0.0004 (1) (1) (1) (1) (1) (1) REM TEM 523 RVAL 0.014 COL ICSD Collection Code 82452 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.929 O4 = Fe2.929 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.410(0) b=8.410(0) c=8.410(0) à=90.0 á=90.0 ç=90.0 V=594.8 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.971(10) Fe 2 2.598 16d 1/2 1/2 1/2 0.979(10) O 1 -2.000 32e 0.25501(14) 0.25501(14) 0.25501(14) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0025 0.0025 0.0025 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0031 0.0031 0.0031 0.0001 0.0001 0.0001 (0) (0) (0) (0) (0) (0) O 1 0.0034 0.0034 0.0034 -0.0004 -0.0004 -0.0004 (1) (1) (1) (1) (1) (1) REM TEM 473 RVAL 0.015 COL ICSD Collection Code 82453 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.942 O4 = Fe2.942 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.407(0) b=8.407(0) c=8.407(0) à=90.0 á=90.0 ç=90.0 V=594.1 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.974(10) Fe 2 2.580 16d 1/2 1/2 1/2 0.984(9) O 1 -2.000 32e 0.25480(13) 0.25480(13) 0.25480(13) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0022 0.0022 0.0022 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0029 0.0029 0.0029 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0031 0.0031 0.0031 -0.0004 -0.0004 -0.0004 (1) (1) (1) (1) (1) (1) REM TEM 423 RVAL 0.014 COL ICSD Collection Code 82454 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.945 O4 = Fe2.945 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.403(0) b=8.403(0) c=8.403(0) à=90.0 á=90.0 ç=90.0 V=593.3 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.977(9) Fe 2 2.576 16d 1/2 1/2 1/2 0.984(9) O 1 -2.000 32e 0.25491(12) 0.25491(12) 0.25491(12) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0021 0.0021 0.0021 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0027 0.0027 0.0027 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0029 0.0029 0.0029 -0.0004 -0.0004 -0.0004 (1) (1) (1) (1) (1) (1) REM TEM 373 RVAL 0.013 COL ICSD Collection Code 82455 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.934 O4 = Fe2.934 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.398(0) b=8.398(0) c=8.398(0) à=90.0 á=90.0 ç=90.0 V=592.3 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.974(9) Fe 2 2.591 16d 1/2 1/2 1/2 0.980(9) O 1 -2.000 32e 0.25492(12) 0.25492(12) 0.25492(12) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0019 0.0019 0.0019 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0025 0.0025 0.0025 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0028 0.0028 0.0028 -0.0003 -0.0003 -0.0003 (1) (1) (1) (1) (1) (1) REM TEM 323 RVAL 0.012 COL ICSD Collection Code 82456 DATE Recorded Nov 10, 1997; updated Jun 26, 1998 NAME Iron oxide (2.96/4) MINR Magnetite - from Nagatoro, Saitama Pref., Japan MINR Spinel group FORM Fe2.929 O4 = Fe2.929 O4 FORM Fe2.9617 Mn0.0042 Mg0.0017 Ti0.0006 O4 TITL Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K REF Acta Crystallographica B (39,1983-) ASBSD 52 (1996) 450-457 AUT Okudera H, Kihara˙K, Matsumoto˙T CELL a=8.397(1) b=8.397(1) c=8.397(1) à=90.0 á=90.0 ç=90.0 V=592.0 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF55 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 0.969(9) Fe 2 2.598 16d 1/2 1/2 1/2 0.980(8) O 1 -2.000 32e 0.25492(12) 0.25492(12) 0.25492(12) WYCK e d a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0018 0.0018 0.0018 0.0000 0.0000 0.0000 (0) (0) (0) Fe 2 0.0023 0.0023 0.0023 0.0002 0.0002 0.0002 (0) (0) (0) (0) (0) (0) O 1 0.0026 0.0026 0.0026 -0.0003 -0.0003 -0.0003 (1) (1) (1) (1) (1) (1) REM TEM 296 RVAL 0.013 COL ICSD Collection Code 82902 DATE Recorded Jun 26, 1998 NAME Iron(III) oxide - alpha MINR Hematite - from unknown locality MINR Hematite group FORM Fe2 O3 = Fe2 O3 TITL An electron density residual study of alpha-ferric oxide REF Materials Research Bulletin MRBUA 31 (1996) 141-146 Issue 2 AUT Sawada H CELL a=5.035(1) b=5.035(1) c=13.750(1) à=90.0 á=90.0 ç=120.0 V=301.9 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- Fe 1 3.000 12c 0. 0. 0.355290(9) O 1 -2.000 18e 0.3061(1) 0. 1/4 WYCK e c ITF Fe 1 B=0.349(1) ITF O 1 B=0.40(1) REM TEM 297 RVAL 0.009 COL ICSD Collection Code 82903 DATE Recorded Jun 26, 1998 NAME Iron(III) oxide - alpha MINR Hematite - from unknown locality MINR Hematite group FORM Fe2 O3 = Fe2 O3 TITL An electron density residual study of alpha-ferric oxide REF Materials Research Bulletin MRBUA 31 (1996) 141-146 Issue 2 AUT Sawada H CELL a=5.035(1) b=5.035(1) c=13.750(1) à=90.0 á=90.0 ç=120.0 V=301.9 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- Fe 1 3.000 12c 0. 0. 0.355290(6) O 1 -2.000 18e 0.30609(8) 0. 1/4 WYCK e c ITF Fe 1 B=0.342(1) ITF O 1 B=0.380(7) REM TEM 297 REM DEN (accurate electron density determination) RVAL 0.007 COL ICSD Collection Code 82904 DATE Recorded Jun 26, 1998 NAME Iron(III) oxide - alpha MINR Hematite - from unknown locality MINR Hematite group FORM Fe2 O3 = Fe2 O3 TITL An electron density residual study of alpha-ferric oxide REF Materials Research Bulletin MRBUA 31 (1996) 141-146 Issue 2 AUT Sawada H CELL a=5.035(1) b=5.035(1) c=13.750(1) à=90.0 á=90.0 ç=120.0 V=301.9 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- Fe 1 3.000 12c 0. 0. 0.35529(1) O 1 -2.000 18e 0.3063(2) 0. 1/4 WYCK e c ITF Fe 1 B=0.336(3) ITF O 1 B=0.38(2) REM TEM 297 REM DEN (accurate electron density determination) REM AHT (anharmonic temperature factor given) RVAL 0.007 COL ICSD Collection Code 40089 DATE Recorded Jun 26, 1998 NAME Iron oxide MINR Wuestite supercell - synthetic MINR Halite group FORM Fe.902 O = Fe.902 O TITL Modulated Structure of Wustite ( Fe1-x O ) (ThreeDimensional Modulation) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 1451-1456 AUT Yamamoto A CELL a=12.900(120) b=12.900(120) c=12.900(120) à=90.0 á=90.0 ç=90.0 V=2146.7 D=5.00 Z=96 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP182 ANX A43X48 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.228 8g 0.081 0.081 0.081 0.33 Fe 2 2.228 12i 0.16 0.16 0. 0.32 Fe 3 2.228 6e 0.326 0. 0. 0.53 Fe 4 2.228 12i 0.328 0.328 0. 0.85 Fe 5 2.228 12h 1/2 0.163 0. 0.8 Fe 6 2.228 24m 0.327 0.163 0.163 0.71 Fe 7 2.228 24l 1/2 0.33 0.166 0.97 Fe 8 2.228 8g 0.331 0.331 0.331 0.94 Fe 9 2.228 6f 1/2 1/2 1/3 0.98 Fe 10 2.228 3c 1/2 1/2 0. O 1 -2.000 6e 0.182 0. 0. O 2 -2.000 3d 1/2 0. 0. O 3 -2.000 24k 0.345 0.172 0. O 4 -2.000 8g 0.175 0.175 0.175 O 5 -2.000 24m 0.336 0.336 0.163 O 6 -2.000 12j 1/2 0.166 0.166 O 7 -2.000 12j 1/2 0.326 0.326 O 8 -2.000 1b 1/2 1/2 1/2 O 9 -2.000 6f 1/2 1/2 0.156 WYCK m2 l k j2 i2 h g3 f2 e2 d c b ITF Fe 1 B=0.50(7) ITF Fe 2 B=0.50(7) ITF Fe 3 B=0.50(7) ITF Fe 4 B=0.50(7) ITF Fe 5 B=0.50(7) ITF Fe 6 B=0.50(7) ITF Fe 7 B=0.50(7) ITF Fe 8 B=0.50(7) ITF Fe 9 B=0.50(7) ITF Fe 10 B=0.50(7) ITF O 1 B=1.19(14) ITF O 2 B=1.19(14) ITF O 3 B=1.19(14) ITF O 4 B=1.19(14) ITF O 5 B=1.19(14) ITF O 6 B=1.19(14) ITF O 7 B=1.19(14) ITF O 8 B=1.19(14) ITF O 9 B=1.19(14) REM MOD (modulated/incommensurate structure) REM M PDF 46-1312, R(fundamental refl. only with a=4.30)=0.057 REM M Cp. 27237 for subcell, obtained modulation applied on assumed supercell with voids for O too (96 instead of 108) RVAL 0.110 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 981 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (0.87/1) MINR Wuestite (supercell) - synthetic, quenched from 1273 K MINR Periclase group FORM Fe.872 O = Fe.872 O TITL Decomposition and ordering in Fe(1-x) O REF Acta Crystallographica A (24,1968-38,1982) ACACB 33 (1977) 268-276 AUT Andersson B, Sleines˙J˙O CELL a=21.470 b=21.470 c=21.470 à=90.0 á=90.0 ç=90.0 V=9896.8 D=5.40 Z=500 SGR A b m 2 (39) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oA928 ANX A107X125 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.300 4a 0. 0. 0.05 Fe 2 2.300 4b 1/2 0. 0.15 Fe 3 2.300 8d 0.1 0.1 -0.05 Fe 4 2.300 8d 0.6 0.1 0.05 Fe 5 2.300 4c 0.05 1/4 0. Fe 6 2.300 4c 0.247 1/4 0. Fe 7 2.300 4c 0.453 1/4 0. Fe 8 2.300 4c 0.645 1/4 0.005 Fe 9 2.300 4c 0.85 1/4 0. Fe 10 2.300 4c -0.05 1/4 0.1 Fe 11 2.300 4c 0.15 1/4 0.097 Fe 12 2.300 4c 0.35 1/4 0.1 Fe 13 2.300 4c 0.55 1/4 0.1 Fe 14 2.300 4c 0.747 1/4 0.1 Fe 15 2.300 4c 0.05 1/4 0.2 Fe 16 2.300 4c 1/4 1/4 0.2 Fe 17 2.300 4c 0.45 1/4 0.2 Fe 18 2.300 4c 0.65 1/4 0.197 Fe 19 2.300 4c 0.85 1/4 0.2 Fe 20 2.300 4c -0.05 1/4 0.3 Fe 21 2.300 4c 0.15 1/4 0.3 Fe 22 2.300 4c 0.35 1/4 0.3 Fe 23 2.300 4c 0.55 1/4 0.3 Fe 24 2.300 4c 0.247 1/4 -0.197 Fe 25 2.300 4c -0.047 1/4 -0.1 Fe 26 2.300 4c 1/4 1/4 0.4 Fe 27 2.300 4c 0.55 1/4 -0.097 Fe 28 2.300 4c 0.65 1/4 0.4 Fe 29 2.300 4c 0.145 1/4 -0.095 Fe 30 2.300 8d 0.747 -0.047 0. Fe 31 2.300 8d 0.455 0.045 0.005 Fe 32 2.300 8d 0.145 -0.045 0. Fe 33 2.300 8d 0.35 0.15 0. Fe 34 2.300 8d 0.745 0.145 0.005 Fe 35 2.300 8d -0.045 0.145 0. Fe 36 2.300 8d 0.145 0.055 0.095 Fe 37 2.300 8d 0.645 -0.045 0.1 Fe 38 2.300 8d 0.747 0.05 0.1 Fe 39 2.300 8d 0.055 0.145 0.095 Fe 40 2.300 8d 0.247 0.15 0.097 Fe 41 2.300 8d 0.455 0.145 0.1 Fe 42 2.300 8d 0.147 -0.147 0.1 Fe 43 2.300 8d 0.045 0.045 0.195 Fe 44 2.300 8d 1/4 0.05 0.2 Fe 45 2.300 8d 0.645 0.055 0.195 Fe 46 2.300 8d 0.148 0. 0.198 Fe 47 2.300 8d 0.148 0.148 0.198 Fe 48 2.300 8d 0.647 -0.147 0.2 Fe 49 2.300 8d 0.555 0.145 0.195 Fe 50 2.300 8d 0.747 0.15 0.197 Fe 51 2.300 8d -0.05 0.147 0.198 Fe 52 2.300 8d 0.055 0.055 -0.195 Fe 53 2.300 8d 0.15 0.05 0.3 Fe 54 2.300 8d 0.648 0. 0.298 Fe 55 2.300 8d 0.545 0.045 0.295 Fe 56 2.300 8d 0.247 0.05 -0.197 Fe 58 2.300 8d 1/4 0.15 0.3 Fe 59 2.300 8d 0.45 0.147 0.298 Fe 60 2.300 8d 0.648 0.148 0.298 Fe 61 2.300 8d 0.145 0.145 0.195 Fe 62 2.300 8d -0.045 0.045 -0.095 Fe 63 2.300 8d 0.747 0.05 -0.097 Fe 64 2.300 8d 0.555 0.055 -0.095 Fe 65 2.300 8d 0.65 0.05 0.4 Fe 66 2.300 8d 0.15 0.15 0.4 Fe 67 2.300 8d 0.645 0.145 0.295 Fe 69 2.300 8d 0.245 0.145 -0.095 O 1 -2.000 4c 0.05 1/4 -0.1 O 2 -2.000 4c 1/4 1/4 -0.1 O 3 -2.000 4c 0.45 1/4 -0.1 O 4 -2.000 4c 0.65 1/4 -0.1 O 5 -2.000 4c 0.85 1/4 -0.1 O 6 -2.000 4c -0.05 1/4 0. O 7 -2.000 4c 0.15 1/4 0. O 8 -2.000 4c 0.35 1/4 0. O 9 -2.000 4c 0.55 1/4 0. O 10 -2.000 4c 3/4 1/4 0. O 11 -2.000 4c 0.05 1/4 0.1 O 12 -2.000 4c 1/4 1/4 0.1 O 13 -2.000 4c 0.45 1/4 0.1 O 14 -2.000 4c 0.65 1/4 0.1 O 15 -2.000 4c 0.85 1/4 0.1 O 16 -2.000 4c -0.05 1/4 0.2 O 17 -2.000 4c 0.15 1/4 0.2 O 18 -2.000 4c 0.35 1/4 0.2 O 19 -2.000 4c 0.55 1/4 0.2 O 20 -2.000 4c 3/4 1/4 0.2 O 21 -2.000 4c 0.05 1/4 0.3 O 22 -2.000 4c 1/4 1/4 0.3 O 23 -2.000 4c 0.45 1/4 0.3 O 24 -2.000 4c 0.65 1/4 0.3 O 25 -2.000 4c 0.85 1/4 0.3 O 26 -2.000 8d 0.047 0.047 -0.103 O 27 -2.000 8d 0.253 0.05 -0.1 O 28 -2.000 8d 0.45 0.05 -0.1 O 29 -2.000 8d 0.65 0.05 -0.103 O 30 -2.000 8d -0.053 0.15 -0.1 O 31 -2.000 8d 0.153 0.153 -0.103 O 32 -2.000 8d 0.35 0.15 -0.1 O 33 -2.000 8d 0.55 0.15 -0.103 O 34 -2.000 8d 3/4 0.15 -0.1 O 35 -2.000 8d 0.15 -0.053 -0.1 O 36 -2.000 8d 0.054 -0.054 -0.004 O 37 -2.000 8d 0.154 0.046 0.004 O 38 -2.000 8d 0.447 0.15 0. O 39 -2.000 8d 0.547 0.047 -0.003 O 40 -2.000 8d 0.753 0.05 0. O 41 -2.000 8d 0.046 0.154 0.004 O 42 -2.000 8d 0.253 0.15 0. O 43 -2.000 8d 0.65 -0.053 0. O 44 -2.000 8d 0.653 0.153 -0.003 O 45 -2.000 8d 0.85 0.15 0. O 46 -2.000 8d 0.054 0.054 0.104 O 47 -2.000 8d 1/4 0.05 0.1 O 48 -2.000 8d 0.554 -0.054 0.096 O 49 -2.000 8d 0.654 0.046 0.104 O 50 -2.000 8d -0.05 0.153 0.103 O 51 -2.000 8d 0.153 0.153 0.103 O 52 -2.000 8d 0.35 0.15 0.1 O 53 -2.000 8d 0.546 0.154 0.104 O 54 -2.000 8d 0.753 0.15 0.1 O 55 -2.000 8d 0.153 -0.05 0.103 O 56 -2.000 8d -0.05 0.05 0.203 O 57 -2.000 8d 0.046 0.153 0.202 O 58 -2.000 8d 0.45 0.153 0.203 O 59 -2.000 8d 0.554 0.054 0.204 O 60 -2.000 8d 3/4 0.05 0.2 O 61 -2.000 8d 0.153 0.046 0.202 O 62 -2.000 8d 1/4 0.15 0.2 O 63 -2.000 8d 0.653 -0.05 0.203 O 64 -2.000 8d 0.653 0.153 0.203 O 65 -2.000 8d 0.85 0.15 0.2 O 66 -2.000 8d 0.05 0.05 0.3 O 67 -2.000 8d 1/4 0.05 0.3 O 68 -2.000 8d 0.45 0.05 0.303 O 69 -2.000 8d 0.546 0.153 0.302 O 70 -2.000 8d 0.15 0.05 -0.203 O 71 -2.000 8d 0.15 0.15 0.3 O 72 -2.000 8d 0.35 0.15 0.3 O 73 -2.000 8d 0.653 0.046 0.302 O 74 -2.000 8d 3/4 0.15 0.3 O 75 -2.000 8d 0.05 0.15 -0.203 WYCK d90 c50 b a REM EDP (electron diffraction from a powder) REM DIS REM B Distances Fe20-Fe24, Fe26-Fe68, Fe47-Fe61, Fe60-Fe67, Fe46-O61, Fe54-O73 were too short, vacancies discussion REM M PDF 46-1312 (cubic subcell with a/5), y(Fe46, Fe54) were misprinted as 0, z(Fe61) as.195, z(Fe67) as .295, Fe57 taken as Fe24, Fe24 and Fe68 deleted RVAL 0.170 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 24695 DATE Recorded Sep 25, 1986; updated Jan 19, 1999 NAME Iron oxide (.97/1) MINR Wuestite synthetic at 1073 K for 3 h, rapidly quenched MINR Periclase group FORM Fe.974 O = Fe.974 O TITL Change of structure of ferrous oxide at low temperature REF Acta Crystallographica (1,1948-23,1967) ACCRA 6 (1953) 827-831 AUT Willis B T M, Rooksby˙H˙P CELL a=4.309(0) b=4.309(0) c=4.309(0) à=90.0 á=90.0 ç=90.0 V=80.0 D=5.80 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- Fe 1 2.050 4a 0. 0. 0. 0.974 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM TEM 290 REM XDP (X-ray diffraction from a powder) REM M PDF 46-1312. stable above 843 K REM M Below 200 K rhombohedral with a=3.0550, alpha=59.37 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 24696 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (.94/1) MINR Wuestite - synthetic at 1073 K for 3 h, rapidly quenched MINR Periclase group FORM Fe.942 O = Fe.942 O TITL Change of Structure of Ferrous Oxide at Low Temperature REF Acta Crystallographica (1,1948-23,1967) ACCRA 6 (1953) 827-831 AUT Willis B T M, Rooksby˙H˙P CELL a=4.280(0) b=4.280(0) c=4.280(0) 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 cF8 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.120 4a 0. 0. 0. 0.942 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM TEM 290 REM XDP (X-ray diffraction from a powder) REM M PDF 46-1312, stable above 843 K REM M Below 200 K rhombohedral with a=3.0210, alpha=59.99 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 24698 DATE Recorded Sep 25, 1986; updated Jan 19, 1999 NAME Iron oxide (.94/1) MINR Wuestite low MINR Periclase group FORM Fe.942 O = Fe.942 O FORM Fe.89 O TITL Change of Structure of Ferrous Oxide at Low Temperature REF Acta Crystallographica (1,1948-23,1967) ACCRA 6 (1953) 827-831 AUT Willis B T M, Rooksby˙H˙P CELL a=3.021(0) b=3.021(0) c=3.021(0) à=60.0 á=60.0 ç=60.0 V=19.5 Z=1 SGR R -3 m R (166) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR2 ANX AX PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.120 1a 0. 0. 0. 0.942 O 1 -2.000 1b 1/2 1/2 1/2 WYCK b a REM TEM 90 REM M Cell above 200 K cubic (a=4.2800), metastable below 823 K REM M PDF 46-1312 (cubic), cell for maximum iron contents: Fe.938 O, 3.0550(3), alpha=59.38 (at RT: 4.3088) 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 27237 DATE Recorded Dec 31, 1982; updated Jan 19, 1999 NAME Iron oxide (0.9/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.902 O = Fe.902 O TITL Modulated structure of wustite ( Fe1-X O ) (Threedimensional modulation) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 38 (1982) 1451-1456 AUT Yamamoto A CELL a=4.300(40) b=4.300(40) c=4.300(40) à=90.0 á=90.0 ç=90.0 V=79.5 D=5.60 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- Fe 1 2.220 4a 0. 0. 0. 0.902 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=0.50(7) ITF O 1 B=1.19(14) REM MOD (modulated/incommensurate structure) REM M PDF 46-1312, R(fundamental refl. only)=0.057 REM M Cp. 40089 for model of 27-fold supercell RVAL 0.110 COL ICSD Collection Code 27850 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (0.91/1) MINR Wuestite - synthetic at 1323 K for 1d, rapidly cooled MINR Periclase group FORM Fe.911 O = Fe.911 O TITL An x-ray study of the wuestite (Fe O) solid solutions REF Journal of Chemical Physics JCPSA 1 (1933) 29-36 AUT Jette E R, Foote˙F CELL a=4.282 b=4.282 c=4.282 à=90.0 á=90.0 ç=90.0 V=78.5 D=5.61 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- Fe 1 2.097 4a 0. 0. 0. 0.911 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 46-1312, lower limit of Fe-contents (76.08 wt%) REM M Only metastable below 843 K 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 27851 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (0.92/1) MINR Wuestite - synthetic at 1323 K for 1d, rapidly cooled MINR Periclase group FORM Fe.918 O = Fe.918 O TITL An x-ray study of the wuestite (Fe O) solid solutions REF Journal of Chemical Physics JCPSA 1 (1933) 29-36 AUT Jette E R, Foote˙F CELL a=4.285 b=4.285 c=4.285 à=90.0 á=90.0 ç=90.0 V=78.7 D=5.62 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- Fe 1 2.090 4a 0. 0. 0. 0.918 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 46-1312, Fe-contents = 76.20 wt%) REM M Only metastable below 843 K 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 27852 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (0.93/1) MINR Wuestite - synthetic at 1323 K for 1d, rapidly cooled MINR Periclase group FORM Fe.929 O = Fe.929 O TITL An x-ray study of the wuestite (Fe O) solid solutions REF Journal of Chemical Physics JCPSA 1 (1933) 29-36 AUT Jette E R, Foote˙F CELL a=4.291 b=4.291 c=4.291 à=90.0 á=90.0 ç=90.0 V=79.0 D=5.64 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- Fe 1 2.077 4a 0. 0. 0. 0.929 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 46-1312, Fe-contents = 76.42 wt%) REM M Only metastable below 843 K 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 27853 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (0.93/1) MINR Wuestite - synthetic at 1323 K for 1d, rapidly cooled MINR Periclase group FORM Fe.932 O = Fe.932 O TITL An x-ray study of the wuestite (Fe O) solid solutions REF Journal of Chemical Physics JCPSA 1 (1933) 29-36 AUT Jette E R, Foote˙F CELL a=4.291 b=4.291 c=4.291 à=90.0 á=90.0 ç=90.0 V=79.0 D=5.66 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- Fe 1 2.077 4a 0. 0. 0. 0.932 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 46-1312, Fe-contents = 76.48 wt%) REM M Only metastable below 843 K 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 27854 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (0.94/1) MINR Wuestite - synthetic at 1323 K for 1d, rapidly cooled MINR Periclase group FORM Fe.944 O = Fe.944 O TITL An x-ray study of the wuestite (Fe O) solid solutions REF Journal of Chemical Physics JCPSA 1 (1933) 29-36 AUT Jette E R, Foote˙F CELL a=4.300 b=4.300 c=4.300 à=90.0 á=90.0 ç=90.0 V=79.5 D=5.72 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- Fe 1 2.059 4a 0. 0. 0. 0.944 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 46-1312, upper limit of Fe-contents (76.72 wt%) REM M Only metastable below 843 K 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 27855 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (0.94/1) MINR Wuestite - synthetic at 1323 K for 1d, rapidly cooled MINR Periclase group FORM Fe.944 O = Fe.944 O TITL An x-ray study of the wuestite (Fe O) solid solutions REF Journal of Chemical Physics JCPSA 1 (1933) 29-36 AUT Jette E R, Foote˙F CELL a=4.301 b=4.301 c=4.301 à=90.0 á=90.0 ç=90.0 V=79.6 D=5.73 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- Fe 1 2.059 4a 0. 0. 0. 0.944 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 46-1312, upper limit of Fe-contents (76.72 wt%) REM M Only metastable below 843 K 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 27856 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide MINR Wuestite - hypothetical stoichometric end-member MINR Periclase group FORM Fe O = Fe O TITL An x-ray study of the wuestite (Fe O) solid solutions REF Journal of Chemical Physics JCPSA 1 (1933) 29-36 AUT Jette E R, Foote˙F CELL a=4.332 b=4.332 c=4.332 à=90.0 á=90.0 ç=90.0 V=81.3 D=5.80 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- Fe 1 2.000 4a 0. 0. 0. O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 46-1312, extrapolated from wuestite richest in Fe 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 31081 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide MINR Wuestite - synthetic from melt (Fe3 O4 + Fe) MINR Periclase group FORM Fe O = Fe O TITL Herstellung und Kristallstruktur von Ferrooxyd (Fe O). REF Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ZEKGA 63 (1926) 144-147 AUT Wyckoff R W G, Crittenden˙E˙D CELL a=4.303 b=4.303 c=4.303 à=90.0 á=90.0 ç=90.0 V=79.7 D=5.99 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- Fe 1 2.000 4a 0. 0. 0. O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM XDP (X-ray diffraction from a powder) REM M PDF 46-1312, stable above 843 K 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 35643 DATE Recorded Dec 31, 1983; updated Jan 19, 1999 NAME Iron(III) oxide - š-gamma FORM Fe21.333 O32 = Fe21.333 O32 FORM Fe2 O3 TITL A Powder Neutron Diffraction Investigation of Vacancy Ordering and Covalence in gamma-Fe2 O3 REF Journal of Solid State Chemistry JSSCB 49 (1983) 325-333 AUT Greaves C CELL a=8.340(0) b=8.340(0) c=8.322(1) à=90.0 á=90.0 ç=90.0 V=578.8 Z=1 SGR P 43 21 2 (96) - tetragonal CLAS 422 (Hermann-Mauguin) - D4 (Schoenflies) PRS tP53 ANX A21X32 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8b 0.744(3) 0.996(3) 0.120(2) Fe 2 3.000 4a 0.620(2) 0.620(2) 0. Fe 3 3.000 8b 0.364(2) 0.867(2) -0.016(2) Fe 4 3.000 4a 0.140(4) 0.140(4) 0. 0.333 O 1 -2.000 8b 0.615(4) 0.869(4) -0.014(4) O 2 -2.000 8b 0.119(4) 0.377(4) -0.005(4) O 3 -2.000 8b 0.137(4) 0.861(3) 0.007(4) O 4 -2.000 8b 0.383(4) 0.631(3) -0.003(3) WYCK b6 a2 ITF Fe 1 B=0.1 ITF Fe 2 B=0.1 ITF Fe 3 B=0.1 ITF Fe 4 B=0.1 ITF O 1 B=0.1 ITF O 2 B=0.1 ITF O 3 B=0.1 ITF O 4 B=0.1 REM NDP (neutron diffraction from a powder) RVAL 0.056 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 201091 DATE Recorded Jan 1, 1980; updated Jan 19, 1999 NAME Iron oxide (0.91/1) MINR Wuestite MINR Periclase group FORM Fe0.909 O = Fe.909 O TITL Cristallochimie - evolution structurale de la wuestite solide: Variation du facteur d'agitation thermique isotrope moyen avec la temperature et la composition d'equilibre REF Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) CHDCA 284 (1977) 3353-3373 AUT Gavarri J R, Berthet˙C, Weigel˙D CELL a=4.290 b=4.290 c=4.290 à=90.0 á=90.0 ç=90.0 V=79.0 D=5.70 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- Fe 1 2.200 4a 0. 0. 0. 0.909 O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=0.840(1) ITF O 1 B=0.909(1) REM NDP (neutron diffraction from a powder) REM TEM 1333 REM H Variation of temperature factor with temperature and composition given TEST Calculated density unusual but tolerable. (Code 23) TEST No R value given in the paper. (Code 51) COL ICSD Collection Code 60683 DATE Recorded Mar 16, 1987; updated Jan 19, 1999 NAME Ferrous oxide MINR Wuestite MINR Periclase group FORM Fe O = Fe O TITL Note on oxide systems pertaining to steel - making furnace slags: FeO-MnO, FeO-MgO, CaO-MnO, MgO-MnO REF Journal of the Iron and Steel Institute (London) JISIA 152 (1946) 15-18 AUT Jay A H, Andrews˙K˙W CELL a=4.309 b=4.309 c=4.309 à=90.0 á=90.0 ç=90.0 V=80.0 D=5.97 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- Fe 1 2.000 4a 0. 0. 0. O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a REM M PDF 46-1312 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 67197 DATE Recorded Dec 27, 1990; updated Jan 19, 1999 NAME Iron oxide (0.95/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.95 O = Fe.95 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.376 b=4.376 c=4.376 à=90.0 á=90.0 ç=90.0 V=83.8 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- Fe 1 2.105 4a 0. 0. 0. 0.950(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.56(8) ITF O 1 B=2.95(8) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 1323 RVAL 0.043 COL ICSD Collection Code 67198 DATE Recorded Dec 27, 1990; updated Jan 19, 1999 NAME Iron oxide (0.95/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.945 O = Fe.945 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.373 b=4.373 c=4.373 à=90.0 á=90.0 ç=90.0 V=83.6 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- Fe 1 2.116 4a 0. 0. 0. 0.945(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.77(8) ITF O 1 B=3.08(8) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 1323 REM COA (values from published paper corrected through coorespondence with the author) RVAL 0.040 COL ICSD Collection Code 67199 DATE Recorded Dec 27, 1990; updated Jan 19, 1999 NAME Iron oxide (.92/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.92 O = Fe.92 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.361 b=4.361 c=4.361 à=90.0 á=90.0 ç=90.0 V=82.9 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- Fe 1 2.174 4a 0. 0. 0. 0.920(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=3.2(1) ITF O 1 B=3.32(9) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 1323 REM COA (values from published paper corrected through coorespondence with the author) RVAL 0.046 COL ICSD Collection Code 67200 DATE Recorded Dec 27, 1990; updated Jan 19, 1999 NAME Iron oxide (.91/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.914 O = Fe.914 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.360 b=4.360 c=4.360 à=90.0 á=90.0 ç=90.0 V=82.9 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- Fe 1 2.174 4a 0. 0. 0. 0.914(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.42(8) ITF O 1 B=2.65(8) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 1323 REM COA (values from published paper corrected through coorespondence with the author) RVAL 0.043 COL ICSD Collection Code 67201 DATE Recorded Dec 27, 1990; updated Jan 19, 1999 NAME Iron oxide (.9/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.902 O = Fe.902 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.355 b=4.355 c=4.355 à=90.0 á=90.0 ç=90.0 V=82.6 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- Fe 1 2.217 4a 0. 0. 0. 0.902(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.50(9) ITF O 1 B=2.73(9) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 1323 REM COA (values from published paper corrected through coorespondence with the author) RVAL 0.042 COL ICSD Collection Code 67202 DATE Recorded Dec 27, 1990; updated Jan 19, 1999 NAME Iron oxide (.89/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.888 O = Fe.888 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.349 b=4.349 c=4.349 à=90.0 á=90.0 ç=90.0 V=82.2 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- Fe 1 2.225 4a 0. 0. 0. 0.888(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.79(9) ITF O 1 B=2.96(9) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 1323 REM COA (values from published paper corrected through coorespondence with the author) RVAL 0.039 COL ICSD Collection Code 67203 DATE Recorded Dec 27, 1990; updated Jan 19, 1999 NAME Iron oxide (.88/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.88 O = Fe.88 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.344 b=4.344 c=4.344 à=90.0 á=90.0 ç=90.0 V=82.0 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- Fe 1 2.273 4a 0. 0. 0. 0.880(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.58(9) ITF O 1 B=2.76(9) REM NDP (neutron diffraction from a powder) REM RVP REM TEM 1323 REM COA (values from published paper corrected through coorespondence with the author) RVAL 0.038 COL ICSD Collection Code 67416 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Iron oxide (.93/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.928 O = Fe.928 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.351 b=4.351 c=4.351 à=90.0 á=90.0 ç=90.0 V=82.4 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- Fe 1 2.150 4a 0. 0. 0. 0.928(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.81(3) ITF O 1 B=2.84(3) REM RVP REM NDP (neutron diffraction from a powder) REM TEM 1123 RVAL 0.034 COL ICSD Collection Code 67417 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Iron oxide (.92/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.922 O = Fe.922 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.356 b=4.356 c=4.356 à=90.0 á=90.0 ç=90.0 V=82.6 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- Fe 1 2.150 4a 0. 0. 0. 0.922(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.83(2) ITF O 1 B=3.02(2) REM RVP REM NDP (neutron diffraction from a powder) REM TEM 1173 RVAL 0.040 COL ICSD Collection Code 67418 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Iron oxide (.92/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.92 O = Fe.92 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.360 b=4.360 c=4.360 à=90.0 á=90.0 ç=90.0 V=82.9 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- Fe 1 2.170 4a 0. 0. 0. 0.920(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.88(2) ITF O 1 B=3.07(2) REM RVP REM NDP (neutron diffraction from a powder) REM TEM 1223 RVAL 0.041 COL ICSD Collection Code 67419 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Iron oxide (.92/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.916 O = Fe.916 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.364 b=4.364 c=4.364 à=90.0 á=90.0 ç=90.0 V=83.1 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- Fe 1 2.180 4a 0. 0. 0. 0.916(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.88(2) ITF O 1 B=3.17(3) REM RVP REM NDP (neutron diffraction from a powder) REM TEM 1273 RVAL 0.042 COL ICSD Collection Code 67420 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Iron oxide (.91/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.913 O = Fe.913 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.367 b=4.367 c=4.367 à=90.0 á=90.0 ç=90.0 V=83.3 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- Fe 1 2.180 4a 0. 0. 0. 0.913(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.91(2) ITF O 1 B=3.30(2) REM RVP REM NDP (neutron diffraction from a powder) REM TEM 1323 RVAL 0.044 COL ICSD Collection Code 67421 DATE Recorded Jul 10, 1991; updated Jan 19, 1999 NAME Iron oxide (.91/1) MINR Wuestite - synthetic MINR Periclase group FORM Fe.911 O = Fe.911 O TITL Point defect clusters in wuestite REF Journal of Physics and Chemistry of Solids JPCSA 51 (1990) 217-228 AUT Radler M J, Cohen˙J˙B, Faber˙J CELL a=4.372 b=4.372 c=4.372 à=90.0 á=90.0 ç=90.0 V=83.6 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- Fe 1 2.200 4a 0. 0. 0. 0.911(2) O 1 -2.000 4b 1/2 1/2 1/2 WYCK b a ITF Fe 1 B=2.87(2) ITF O 1 B=3.49(3) REM RVP REM NDP (neutron diffraction from a powder) REM TEM 1373 RVAL 0.043 COL ICSD Collection Code 84098 DATE Recorded Jan 19, 1999 NAME Iron diiron(III) oxide MINR Magnetite - synthetic MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Cation distributions in nickel ferrites REF Japanese Journal of Applied Physics, Part 1 JAPND 36 (1997) 3609-3612 AUT Tsukimura K, Sasaki˙S, Kimizuka˙N CELL a=8.398(0) b=8.398(0) c=8.398(0) à=90.0 á=90.0 ç=90.0 V=592.3 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX A3X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 2.667 8a 1/8 1/8 1/8 Fe 2 2.667 16d 1/2 1/2 1/2 O 1 -2.000 32e 0.255(1) 0.255(1) 0.255(1) WYCK e d a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Fe 1 0.0060 0.0060 0.0060 0.0000 0.0000 0.0000 (10) (10) (10) Fe 2 0.0080 0.0080 0.0080 0.0010 0.0010 0.0010 (10) (10) (10) (10) (10) (10) O 1 0.0080 0.0080 0.0080 0.0000 0.0000 0.0000 (20) (20) (20) (30) (30) (30) REM SNS (synchroton radiation, single crystal) RVAL 0.039 COL ICSD Collection Code 84611 DATE Recorded Jan 19, 1999 NAME Iron diiron(III) oxide MINR Magnetite - synthetic MINR Spinel group FORM Fe3 O4 = Fe3 O4 TITL Radial distribution of electron density in magnetite, Fe3 O4 REF Acta Crystallographica B (39,1983-) ASBSD 53 (1997) 762-766 AUT Sasaki S CELL a=8.375(2) b=8.375(2) c=8.375(2) à=90.0 á=90.0 ç=90.0 V=587.4 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF56 ANX AB2X4 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Fe 1 3.000 8a 1/8 1/8 1/8 Fe 2 2.500 16d 1/2 1/2 1/2 O 1 -2.000 32e 0.2555(2) 0.2555(2) 0.2555(2) WYCK e d a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Fe 1 0.0065 0.0065 0.0065 0.0000 0.0000 0.0000 (2) (2) (2) Fe 2 0.0067 0.0067 0.0067 0.0002 0.0002 0.0002 (2) (2) (2) (2) (2) (2) O 1 0.0084 0.0084 0.0084 -0.0003 -0.0003 -0.0003 (4) (4) (4) (8) (8) (8) REM TEM 296 REM DEN (accurate electron density determination) RVAL 0.016