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[求助]
FeOOH建模
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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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2楼2012-09-18 21:39:35