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oskarmask

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[求助] 那位大侠有 hcp Co的原子占位坐标啊!~!~!

RT,多谢!~

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1楼 2011-05-22 22:39:57

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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【答案】应助回帖

★
oskarmask(金币+10): 都很需要, 多谢:) 2011-05-23 10:39:52
wsht212(金币+1): 2011-05-25 15:51:18

Space Group P 63/m m c
SG Number 194
Cryst Sys hexagonal
Pearson    hP2
Wyckoff    c
Red Cell P  2.514 2.514 4.105 90 90 120 22.469
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Filings from casted Co, stable above 690 K
         Cell from 3rd reference: 2.503, 4.060 (there as LT-form)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-071-4652
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 5-727
         Structure type : Mg
         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
Co 1  +0 2 c 0.3333    0.6667    0.25          1.       0
*end for ICSD #53806

*data for ICSD #42684
Coll Code 42684
Rec  Date 2002/04/01
Mod  Date 2006/04/01
Chem Name Cobalt - Delta
Structured  Co
Sum       Co1
ANX       N
D(calc)    7.18
Title    Nachweis einer neuen Phase bei der funkenerosiven Behandlung von
         Kobalt
Author(s) Krainer, E.;Robitsch, J.
Reference Zeitschrift fuer Metallkunde
         (1970), 61, 350-354
Unit Cell 8.288 8.288 10.542 90. 90. 120.
Vol       627.12
Z          46
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP46
Wyckoff    c6 b3 a2
R Value    0.746
Red Cell P  8.288 8.288 10.542 90 90 120 627.124
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Contains 0.042 % C, m.p. 1768 K
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-070-2633
         X-ray diffraction from single crystal
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Co 1  +0 2 a 0          0          0.1185       1.       0
Co 2  +0 2 a 0          0          0.3814       1.       0
Co 3  +0 2 b 0.3333    0.6667    0.943       1.       0
Co 4  +0 2 b 0.3333    0.6667    0.6682       1.       0
Co 5  +0 2 b 0.3333    0.6667    0.3948       1.       0
Co 6  +0 6 c 0.116    0.884    0.986       1.       0
Co 7  +0 6 c 0.8154    0.1846    0.019       1.       0
Co 8  +0 6 c 0.194    0.806    0.251       1.       0
Co 9  +0 6 c 0.8552    0.1448    0.25          1.       0
Co 10 +0 6 c 0.4924    0.5076    0.0427       1.       0
Co 11 +0 6 c 0.526    0.474    0.3056       1.       0
*end for ICSD #42684

*data for ICSD #622435
Coll Code 622435
Rec  Date 2008/08/01
Chem Name Cobalt
Structured  Co
Sum       Co1
ANX       N
D(calc)    8.79
Title    Quelques précisions sur les paramètres cristallins et l'intensité des
         raies Debye-Scherrer du cobalt cubique et du cobalt hexagonal
Author(s) Vincent, F.;Figlarz, M.
Reference Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-)
         (1967), 264, 1270-1273
Unit Cell 3.5443(1) 3.5443(1) 3.5443(1) 90.0 90.0 90.0
Vol       44.52
Z          4
Space Group F m -3 m
SG Number 225
Cryst Sys cubic
Pearson    cF4
Wyckoff    a
Red Cell F  2.506 2.506 2.506 60 60 60 11.131
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Metals Sdata Record: INT= film; APP= Debye-Scherrer
         Structure type : Cu
         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
Co 1  +0 4 a 0          0          0             1       0
*end for ICSD #622435

一共三个,你看看是哪个.

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