[交流] 【求助】求CuS,Cu2S,ZnS 的icsd数据

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1楼2011-02-19 22:28:13

ahehyh

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nash603(金币+1): 谢谢回贴交流！ 2011-02-19 23:12:30

Cu2S有好几种晶体结构，你说的是哪种，空间群和晶胞参数是多少？

2楼2011-02-19 23:00:48

xyh2091

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分别有那几种呢？

3楼2011-02-20 08:20:06

ahehyh

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帝夫(金币+1): 感谢您的回复！ 2011-02-20 15:03:56
xyh2091(金币+5): 感谢你的帮助 2011-02-20 23:05:39

CuS

*data for ICSD #24586
Coll Code 24586
Rec  Date 1980/01/01
Mod  Date 1997/11/10
Chem Name Copper Sulfide
Structured  Cu S
Sum       Cu1 S1
ANX       AX
Min Name Covellite
D(calc)    4.63
Title    The Crystal Structure of Covellite
Author(s) Roberts, H.S.;Ksanda, C.J.
Reference American Journal of Science, Serie 5(1,1921-1938)
         (1929), 17, 489-503
Unit Cell 3.802 3.802 16.42999 90. 90. 120.
Vol       205.68
Z          6
Space Group P 63/m m c
SG Number 194
Cryst Sys hexagonal
Pearson    hP12
Wyckoff    f e d a
Red Cell P  3.802 3.802 16.43 90 90 120 205.68
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Structure not correct, linear S3-groups
         Compound with mineral name: Covellite
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 6-464
         X-ray diffraction from single crystal
         Unusual difference between calculated and measured density
         No R value given in the paper.
         At least one temperature factor missing in the paper.
         Coordinates are those given in the paper but are obviously
         wrong.
Atom  # OX SITE    x          y          z          SOF    H
Cu 1  +2 2 d 0.3333    0.6667    0.75          1.       0
Cu 2  +2 4 f 0.3333    0.6667    0.093       1.       0
S 1  -2 4 e 0          0          0.126       1.       0
S 2  -2 2 a 0          0          0             1.       0
*end for ICSD #24586

4楼2011-02-20 12:39:21

ahehyh

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帝夫(金币+1): 感谢您的回复！ 2011-02-20 15:04:01

ZnS

纤锌矿结构
*data for ICSD #67777
Coll Code 67777
Rec  Date 1994/06/30
Mod  Date 2001/12/18
Chem Name Zinc Sulfide
Structured  Zn S
Sum       S1 Zn1
ANX       AX
Min Name Wurtzite
D(calc)    4.23
Title    Zinc-blende-wurtzite polytypism in semiconductors
Author(s) Yeh, C.;Lu, Z.W.;Froyen, S.;Zunger, A.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
         (1992), 46, 10086-10097
Unit Cell 3.777 3.777 6.188 90. 90. 120.
Vol       76.45
Z          2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP4
Wyckoff    b2
Red Cell P  3.777 3.777 6.188 90 90 120 76.45
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments PDF 36-1450
         Structure calculated theoretically
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Zn 1  +2 2 b 0.3333    0.6667    0             1.       0
S 2  -2 2 b 0.3333    0.6667    0.375       1.       0
*end for ICSD #67777
闪锌矿结构
*data for ICSD #67790
Coll Code 67790
Rec  Date 1994/06/30
Mod  Date 1999/01/19
Chem Name Zinc Sulfide
Structured  Zn S
Sum       S1 Zn1
ANX       AX
Min Name Sphalerite
D(calc)    4.24
Title    Zinc blende-wurtzite polytypism in semiconductors
Author(s) Yeh, C.;Lu, Z.W.;Froyen, S.;Zunger, A.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
         (1992), 46, 10086-10097
Unit Cell 5.345 5.345 5.345 90. 90. 90.
Vol       152.7
Z          4
Space Group F -4 3 m
SG Number 216
Cryst Sys cubic
Pearson    cF8
Wyckoff    c a
Red Cell F  3.779 3.779 3.779 60 60 60 38.175
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments PDF 4-566
         Structure calculated theoretically
         Calculated density unusual but tolerable.
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Zn 1  +2 4 a 0          0          0             1.       0
S 2  -2 4 c 0.25       0.25       0.25          1.       0
*end for ICSD #67790

5楼2011-02-20 12:47:45

ahehyh

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帝夫(金币+1): 感谢您的回复！ 2011-02-20 15:04:06
xyh2091(金币+5): 非常感谢 2011-02-20 23:06:10

Cu2S

*data for ICSD #95397
Coll Code 95397
Rec  Date 2003/10/01
Chem Name Dicopper(I) Sulfide - Ht
Structured  Cu2 S
Sum       Cu2 S1
ANX       A2X
Min Name Chalcocite high
D(calc)    5.57
Title    Crystal structure analysis and refinement of digenite, Cu1.8 S, in
         the temperature range 20 to 500 C under controlled sulfur partial
         pressure
Author(s) Will, G.;Hinze, E.;Abdel, Rahman.A.M.
Reference European Journal of Mineralogy (1,1989-)
         (2002), 14, 591-598
Unit Cell 4.033(7) 4.033(7) 6.739(21) 90 90 120
Vol       94.93
Z          2
Space Group P 63/m m c
SG Number 194
Cryst Sys hexagonal
Pearson    hP6
Wyckoff    h g f c b a
R Value    .026
Red Cell P  4.033 4.033 6.739 90 90 120 94.925
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Total SOF on at least one site differs from unity (SOF <
         0.997 resp. SOF > 1.003)
         Compound with mineral name: Chalcocite high
         Rietveld profile refinement applied
         Temperature in Kelvin: 573
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
S 1  -2 2 c 0.3333    0.6667    0.250       1.       0          3.0
Cu 1  +1 2 b 0.       0.       0.250       0.52    0          4.5
Cu 2  +1 4 f 0.3333    0.6667    0.585       0.285    0          4.5
Cu 3  +1 6 g 0.       0.5       0.          0.1617    0          4.5
Cu 4  +1 6 h 0.183    0.366    0.250       0.125    0          4.5
Cu 5  +1 2 a 0.       0.       0.          0.05    0          4.5
*end for ICSD #95397

6楼2011-02-20 12:58:56

帝夫

至尊木虫 (知名作家)

不知楼上的应助满足你否？可以说说你需要何种空间群的？

7楼2011-02-20 15:04:59

xyh2091

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帝夫: 感谢回帖交流~ 2011-02-20 23:29:42

刚刚接触，很多不懂，谢谢指导。

8楼2011-02-20 23:06:48

z553800559

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小木虫(金币+0.5):给个红包，谢谢回帖交流

本帖内容被屏蔽

9楼2011-02-21 08:09:33

xyh2091

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Originally posted by z553800559 at 2011-02-21 08:09:33:
呵呵

我还是不懂,我去做了xafs,但是我不知如何处理并引用这些数据

10楼2011-03-05 02:22:51

yalyking

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6楼: Originally posted by ahehyh at 2011-02-20 12:58:56
Cu2S

*data for ICSD #95397
Coll Code 95397
Rec  Date 2003/10/01
Chem Name Dicopper(I) Sulfide - Ht
Structured  Cu2 S
Sum       Cu2 S1
ANX       A2X
Min Name Chalcocite high
...

请问这是文档的后缀名是什么

11楼2013-05-13 21:39:48