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[交流] 【求助】β -Ni(OH)2中各原子的坐标

β -Ni(OH)2中各原子的坐标

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1楼 2011-03-21 23:16:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zbdfwq5777

木虫之王 (文学泰斗)

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nash603(金币+5): 谢谢猫哥！ 2011-03-22 07:50:08

原子坐标：
Atom  # OX SITE    x          y          z          SOF    H
Ni 1  +2 1 a 0          0          0             1.       0
O 1  -2 2 d 0.3333    0.6667    0.2312       1.       H1

*data for ICSD #109390
Coll Code 109390
Rec  Date 2007/08/01
Chem Name Nickel Hydroxide
Structured  Ni (O H)2
Sum       H2 Ni1 O2
ANX       AX2
Min Name Theophrastite
D(calc)    3.95
Title    Microstructural analysis of nickel hydroxide: Anisotropic size versus
         stacking faults
Author(s) Casas-Cabananas, M.;Palacin, M.M.;Rodriguez-Carvajal, J.
Reference Powder Diffraction
         (2005), 20, 334-344
Unit Cell 3.126 3.126 4.605 90. 90. 120.
Vol       38.97
Z          1
Space Group P -3 m 1
SG Number 164
Cryst Sys trigonal/rhombohedral
Pearson    hP5
Wyckoff    d a
R Value    .0747
Red Cell P  3.126 3.126 4.605 90 90 120 38.971
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments About 3.6% stacking faults, sample S2, solved with program
         FAULTS
         Cell of sample S3: 3.122, 4.642, S4: 3.124, 4.625
         Compound with mineral name: Theophrastite
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 14-117
         Structure type : CdI2/Mg(OH)2
         X-ray diffraction (powder)
         At least one temperature factor is implausible or
         meaningless but agrees with the value given in the paper.
         Position of 2 Elements of H Are Undetermined.
Atom  # OX SITE    x          y          z          SOF    H
Ni 1  +2 1 a 0          0          0             1.       0
O 1  -2 2 d 0.3333    0.6667    0.2312       1.       H1
*end for ICSD #109390

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