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【求助】求助ICSD 64599的晶体结构文件，谢谢！
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zj1025(金币+5):非常感谢！ 2010-12-25 14:55:11
帝夫(金币+1):感谢您的交流！ 2010-12-26 19:47:46
zj1025(金币+5):非常感谢！ 2010-12-25 14:55:11
帝夫(金币+1):感谢您的交流！ 2010-12-26 19:47:46
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*data for ICSD #64599 Coll Code 64599 Rec Date 1989/06/19 Mod Date 2006/04/01 Chem Name Iron(III) Oxide - Alpha Structured Fe2 O3 Sum Fe2 O3 ANX A2X3 Min Name Hematite D(calc) 5.29 Title Electron density distribution and electric field gradient in hematite at 153 k determined from precision X-Ray diffraction data Author(s) Tsirel'son, V.G.;Antipin, M.Yu.;Strel'tsov, R.P.;Ozerov, R.P.;Struchkov, Yu.T. Reference Doklady Akademii Nauk SSSR (1988), 298, 1137-1141 Soviet Physics, Doklady (see: Doklady Akademii Nauk SSR) (1988), 33, 89-91 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 5.0285(7) 5.0285(7) 13.736(2) 90. 90. 120. Vol 300.79 Z 6 Space Group R -3 c H SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR10 Wyckoff e c R Value 0.0106 Red Cell RH 5.028 5.028 5.421 62.370 62.370 60 100.264 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Stable above 773 K (3rd ref., Tomaszewski), below Ia3-, m.p. 1523 K Electron structure calculation Compound with mineral name: Hematite The structure has been assigned a PDF number (calculated powder diffraction data): 01-079-0007 The structure has been assigned a PDF number (experimental powder diffraction data): 33-664 Temperature in Kelvin: 153 Structure type : Al2O3 X-ray diffraction from single crystal At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H Fe 1 +3 12 c 0 0 0.35520(1) 1. 0 O 1 -2 18 e 0.69418(8) 0 0.25 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 Fe1 Fe3+ 0.211(4) 0.211(4) 0.155(4) 0.105(2) 0 0 O1 O2- 0.294(5) 0.288(7) 0.245(5) 0.144(4) 0.024(2) 0.048(4) *end for ICSD #64599 |
2楼2010-12-24 22:23:44
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