24小时热门版块排行榜

返回列表

hushaozheng

金虫 (小有名气)

应助: 7 (幼儿园)
金币: 33
散金: 306
红花: 3
帖子: 278
在线: 199.9小时
虫号: 1189747
注册: 2011-01-14
性别: GG
专业: 催化化学

[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

回复此楼

» 猜你喜欢

求标准粉末衍射卡号 ICDD 01-076-1802 已经有0人回复
新西兰Robinson研究所招收全奖PhD 已经有0人回复
物理学I论文润色/翻译怎么收费? 已经有238人回复
石墨烯转移--二氧化硅衬底石墨烯已经有0人回复
笼目材料中量子自旋液体基态的证据已经有0人回复
数学教学论硕士可以读数学物理博士吗？已经有0人回复
德国亥姆霍兹Hereon中心汉堡分部招镁合金腐蚀裂变SCC课题方向2026公派博士生已经有4人回复
澳门大学应用物理及材料工程研究院潘晖教授课题组诚招博士后已经有11人回复
求助NH4V4O10晶体的CIF文件已经有0人回复
英国全奖博士招聘-深度学习与量子物理已经有0人回复
间接带隙半导体有效质量求助已经有0人回复

1楼 2016-01-14 10:25:20

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

月只蓝

主管区长 (职业作家)

专家经验: +1059
计算强帖: 8
应助: 1712 (讲师)
贵宾: 8.888
金币: 68123.7
散金: 1938
红花: 443
沙发: 4
帖子: 4373
在线: 3291.4小时
虫号: 1122189
注册: 2010-10-14
专业: 宇宙学
管辖: 计算模拟区

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
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

赞一下

回复此楼

MATLAB、MS小问题、普通问题请发帖求助！时间精力有限，恕不接受无偿私信求助。

2楼2016-01-14 11:20:53