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[交流] 2H-SiC 的分数坐标

大家好，我想求2H-SiC的分数坐标数据。
目前只有如下信息：六角纤锌矿结构(Hexagonal Wurtzite)属于P63mc空间群，晶格常数a=b=0.3081nm，c=0.5031nm，α=β=90°，γ=120°

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1楼 2012-06-18 22:34:05

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Yolanda7: 金币+6, 谢谢啦 2012-06-25 20:12:51

搜索ICSD，有下面几个结果，给你参考：
*data for ICSD #86253
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 86253
Rec  Date 1999/11/30
Mod  Date 2003/10/01
Chem Name Silicon Carbide - 2h
Structured  Si C
Sum       C1 Si1
ANX       AX
D(calc)    3.21
Title    Structure parameters and polarity of the wurtzite type compounds (Si
         C)-2H and Zn O
Author(s) Schulz, H.;Thiemann, K.H.
Reference Solid State Communications
         (1979), 32, 783-785
         Phase Transition
         (1992), 38, 127-220
Unit Cell 3.079(1) 3.079(1) 5.053(1) 90. 90. 120.
Vol       41.49
Z          2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP4
Wyckoff    b2
R Value    .032
Red Cell P  3.079 3.079 5.053 90 90 120 41.486
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Stable above 2270 K (2nd ref. , Tomaszewski)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-1396
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 29-1130
         Structure type : ZnS(2H)
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Si 1  +4 2 b 0.3333    0.6667    0             1.       0
C 1  -4 2 b 0.3333    0.6667    0.3760(4)    1.       0
Lbl  Type    U11       U22       U33       U12       U13       U23
Si1  Si4+  0.0036(2) 0.0036(2) 0.0037(2) 0.0018(1) 0          0
C1 C4- 0.0038(5) 0.0038(5) 0.0036(7) 0.0019(3) 0          0
*end for ICSD #86253

*data for ICSD #42855
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 42855
Rec  Date 2000/07/15
Mod  Date 2003/10/01
Chem Name Silicon Carbide (1/1)
Structured  Si C
Sum       C1 Si1
ANX       NO
Min Name Moissanite 2H
D(calc)    3.24
Title    A review of the structure of silicon carbide
Author(s) Shaffer, P.T.B.
Reference Acta Crystallographica B (24,1968-38,1982)
         (1969), 25, 477-488
         Kristallografiya
         (1965), 10, 418-418
         Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)
         (1959), 111, 350-361
         Phase Transition
         (1992), 38, 127-220
Unit Cell 3.073 3.073 5.028 90. 90. 120.
Vol       41.12
Z          2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP4
Wyckoff    b2
Red Cell P  3.073 3.073 5.028 90 90 120 41.12
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Zhdanov-symbol: (1 1)
         Cell from 3rd reference: 3.076. 5.048, cf. 24261
         Stable above 2270 K (4th ref. , Tomaszewski)
         Compound with mineral name: Moissanite 2H
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-2213
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 29-1130
         Polytype structure 2H
         Structure type : ZnS(2H)
         X-ray diffraction from single crystal
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Si 1  +0 2 b 0.3333    0.6667    0             1.       0
C 1  +0 2 b 0.3333    0.6667    0.375       1.       0
*end for ICSD #42855

*data for ICSD #41487
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 41487
Rec  Date 2002/04/01
Mod  Date 2003/10/01
Chem Name Silicon Carbide (1/1)
Structured  Si C
Sum       C1 Si1
ANX       NO
Min Name Moissanite 2H
D(calc)    3.22
Title    Electronic, optical, and structural properties of some wurtzite
         crystals
Author(s) Xu, Y.-N.;Ching, W.Y.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
         (1993), 48, 4335-4351
         Applied Physics Letters
         (1978), 33, 319-319
         Phase Transition
         (1992), 38, 127-220
Unit Cell 3.076 3.076 5.048 90. 90. 120.
Vol       41.36
Z          2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP4
Wyckoff    b2
Red Cell P  3.076 3.076 5.048 90 90 120 41.364
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Wurtzite-type, cf. 24261
         Stable above 2270 K (3rd ref. , Tomaszewski)
         Compound with mineral name: Moissanite 2H
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-070-2550
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 29-1130
         Structure type : ZnS(2H)
         X-ray diffraction from single crystal
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Si 1  +0 2 b -.3333    -.6667    0             1.       0
C 1  +0 2 b -.3333    -.6667    0.375       1.       0
*end for ICSD #41487

*data for ICSD #24261
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 24261
Rec  Date 1980/01/01
Mod  Date 2007/08/01
Chem Name Silicon Carbide - 2h
Structured  Si C
Sum       C1 Si1
ANX       AX
Min Name Moissanite 2H
D(calc)    3.22
Title    Synthesis and crystallography of the wurtzite form of silicon carbide
Author(s) Adamsky, R.F.;Merz, K.M.
Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)
         (1959), 111, 350-361
         Acta Crystallographica B (24,1968-38,1982)
         (1969), 25, 477-488
Unit Cell 3.0763(10) 3.0763(3) 5.048(1) 90. 90. 120.
Vol       41.37
Z          2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP4
Wyckoff    b2
R Value    .118
Red Cell P  3.076 3.076 5.048 90 90 120 41.372
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Zhdanov-symbol:  (1 1)
         Coordinates shifted by 2/3 1/3 0 to fit space group
         Compound with mineral name: Moissanite 2H
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-1749
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 29-1130
         Polytype structure 2H
         Structure type : ZnS(2H)
         X-ray diffraction from single crystal
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Si 1  +4 2 b 0.6667    0.3333    0             1.       0
C 1  -4 2 b 0.6667    0.3333    0.375       1.       0