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[交流] 【求助】求助ICSD 64599的晶体结构文件，谢谢！

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1楼 2010-12-24 13:40:51

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

bible2

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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

*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

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