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hushaozheng

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[求助] 哪位大侠知道立方相CdS的晶胞参数，空间群和原子坐标，不胜感激已有1人参与

哪位大侠知道立方相CdS的晶胞参数，空间群和原子坐标，不胜感激。尤其是原子坐标，最好付文献，非常感谢

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1楼 2016-01-14 10:26:06

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【答案】应助回帖

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感谢参与，应助指数 +1
hushaozheng(月只蓝代发): 金币+20 2016-01-15 21:04:51

我是从find it 导出来的，不过里面附有参考文献，你可以自己去查下

*data for ICSD #31075
CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 31075
Rec  Date 1980/01/01
Mod  Date 2005/10/01
Chem Name Cadmium Sulfide - Beta
Structured  Cd S
Sum       Cd1 S1
ANX       AX
Min Name Hawleyite
D(calc)    4.87
Title    Ueber die Kristallstruktur des alpha- und beta Cd S, sowie des
         Wurtzits.
Author(s) Ulrich, F.;Zachariasen, W.H.
Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)
         (1925), 62, 260-273
         Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk-Naturvidenskapelig Klasse
         (1927), 1927, 1-156
Unit Cell 5.82 5.82 5.82 90. 90. 90.
Vol       197.14
Z          4
Space Group F -4 3 m
SG Number 216
Cryst Sys cubic
Pearson    cF8
Wyckoff    c a
Red Cell F  4.115 4.115 4.115 60 60 60 49.284
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Cell from 2nd reference: 5.823
         Compound with mineral name: Hawleyite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-075-1546
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 10-454
         Structure type : ZnS(cF8)
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Cd 1  +2 4 a 0          0          0             1.       0
S 1  -2 4 c 0.25       0.25       0.25          1.       0
*end for ICSD #31075

*data for ICSD #620316
CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 620316
Rec  Date 2008/08/01
Chem Name Cadmium Sulfide
Structured  Cd S
Sum       Cd1 S1
ANX       NO
Min Name Hawleyite
D(calc)    5.98
Title    High-pressure synthesis of rock-salt type Cd S using metal sulfide
         additives
Author(s) Susa, K.;Kobayashi, T.;Taniguchi, S.
Reference Journal of Solid State Chemistry
         (1980), 33, 197-202
Unit Cell 5.435 5.435 5.435 90.0 90.0 90.0
Vol       160.55
Z          4
Space Group F m -3 m
SG Number 225
Cryst Sys cubic
Pearson    cF8
Wyckoff    b a
Red Cell F  3.843 3.843 3.843 60 60 60 40.136
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments unit cell dimensions taken from figure
         Compound with mineral name: Hawleyite
         Structure type : NaCl
         X-ray diffraction from single crystal \N
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Cd 1  +0 4 a 0          0          0             1       0
S 1  +0 4 b 0.5       0.5       0.5          1       0
*end for ICSD #620316

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