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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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hushaozheng: 金币+20, ★★★★★最佳答案, thank 2016-01-14 15:20:56

CdS 有三种空间群：
*data for ICSD #154187
Coll Code 154187
Rec  Date 2007/04/01
Chem Name Cadmium Sulfide
Structured  Cd S
Sum       Cd1 S1
ANX       AX
D(calc)    4.95
Title    On the mechanism of the pressure-induced wurtzite- to (Na Cl)-type
         phase transition in Cd S : an X-ray diffraction study
Author(s) Sowa, H.
Reference Solid State Sciences
         (2005), 7, 73-78
Unit Cell 4.1002(2) 4.1002(2) 6.6568(3) 90. 90. 120.
Vol       96.92
Z          2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP4
Wyckoff    b2
R Value    .0169
Red Cell P  4.100 4.100 6.656 90 90 120 96.918
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Lattice constants at 1470 MPa: 4.1052(4), 6.6653(5); at
         1800 MPa: 4.0990(4), 6.6557(5)
         Pressure in MPa: 1780
         Structure type : ZnS(2H)
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Cd 1  +2 2 b 0.3333    0.6667    0.          1.       0
S 1  -2 2 b 0.3333    0.6667    0.3768(2)    1.       0
Lbl  Type    U11       U22       U33       U12       U13       U23
Cd1  Cd2+  0.0178(2) 0.0178(2) 0.0183(2) 0.0089(2) 0.0000    0.0000
S1 S2- 0.0143(5) 0.0143(5) 0.0141(5) 0.0072(3) 0.0000    0.0000
*end for ICSD #154187

*data for ICSD #620316
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

*data for ICSD #81925
Coll Code 81925
Rec  Date 1999/11/30
Mod  Date 2003/04/01
Chem Name Cadmium Sulfide
Structured  Cd S
Sum       Cd1 S1
ANX       AX
Min Name Hawleyite
D(calc)    4.84
Title    Similarity of structure properties of Hg1-x Mnx S and Cd1-x Mnx S
         (structure properties of Hg Mn S and Cd Mn S)
Author(s) Rodic, D.;Spasojevic, V.;Bajorek, A.;Oennerud, P.
Reference Journal of Magnetism and Magnetic Materials
         (1996), 152, 159-164
         Phase Transition
         (1992), 38, 127-220
Unit Cell 5.8304(9) 5.8304(9) 5.8304(9) 90. 90. 90.
Vol       198.2
Z          4
Space Group F -4 3 m
SG Number 216
Cryst Sys cubic
Pearson    cF8
Wyckoff    c a
R Value    .09
Red Cell F  4.122 4.122 4.122 60 60 60 49.549
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Stable up to 800 K, above 800 K P63mc (2nd ref.,
         Tomaszewski), c.p. 60629
         Compound with mineral name: Hawleyite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-0440
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 10-454
         Rietveld profile refinement applied
         Structure type : ZnS(cF8)
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
Cd 1  +2 4 a 0          0          0             1.       0       2.6(2)
S 1  -2 4 c 0.25       0.25       0.25          1.       0       2.6(2)
*end for ICSD #81925

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