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虫号: 1985806
注册: 2012-09-08
性别: GG
专业: 化学反应工程

[求助] FeOOH建模

请问用FeOOH建立晶体模型时，发现ICSD数据库没有H的分数坐标，如何添加呢？万分感谢！
*data for ICSD #71810
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 71810
Rec  Date 1993/08/22
Mod  Date 2005/10/01
Chem Name Iron(III) Oxide Hydroxide
Structured  Fe O (O H)
Sum       H1 Fe1 O2
ANX       AX2
Min Name Goethite
D(calc)    4.26
Title    Rietveld studies of the aluminium-iron substitution in synthetic
         goethite
Author(s) Hazemann, J.L.;Berar, J.F.;Manceau, A.
Reference Materials Science Forum
         (1991), 79, 821-826
         Physics and Chemistry of Minerals (Germany)
         (1992), 19, 25-38
Unit Cell 4.6048(1) 9.9595 3.023 90. 90. 90.
Vol       138.64
Z          4
Space Group P b n m
SG Number 62
Cryst Sys orthorhombic
Pearson    oP16
Wyckoff    c3
R Value    .06
Red Cell P  3.023 4.604 9.959 90 90 90 138.639
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Incorporates up to 33 at% Al
         Compound with mineral name: Goethite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-081-0464
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 29-713
         Rietveld profile refinement applied
         Structure type : AlOOH(Diaspore)
         X-ray diffraction (powder)
         Unusual difference between calculated and measured density
         At least one temperature factor missing in the paper.
         Position of 4 Elements of H Are Undetermined.
Atom  # OX SITE    x          y          z          SOF    H
Fe 1  +3 4 c 0.0477    0.8539    0.25          1.       0
O 1  -2 4 c 0.708    0.1996    0.25          1.       0
O 2  -2 4 c 0.204    0.0531    0.25          1.       H1
*end for ICSD #71810

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