The Monte Carlo method for finding missing atoms in solving crystal structures from powder diffraction data without applying a rigid-body approximation

被引：5

作者：

Nakamura, H ^{[1
]}

Yamazaki, S ^{[1
]}

Ohnishi, T ^{[1
]}

Ida, T ^{[1
]}

Toraya, H ^{[1
]}

机构：

[1] Nagoya Inst Technol, Ceram Res Lab, Tajimi 5070071, Japan

来源：

POWDER DIFFRACTION | 2001年 / 16卷 / 02期

关键词：

D O I：

10.1154/1.1351155

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The Monte Carlo method is applied to finding missing atoms in solving inorganic crystal structures without applying a rigid-body approximation. Whole powder patterns of alpha -SiO2 and Mg2SiO4 were used for testing a procedure. Four atoms among the six in the asymmetric unit of Mg2SiO4 could be found in the present analysis. The use of well-refined profile parameters enhanced the frequency of correct structure configurations in the Monte Carlo search. Utilizing structural information available for constructing a trial configuration is also considered to be important for efficiently searching the structure solution. A procedure for assignment of equivalent positions to respective atoms is presented. The method can be used as a powerful tool for finding missing atoms in a partially solved structure. A histogram of weighted reliability index in Monte Carlo calculations is very informative for evaluating the performance of the method. (C) 2001 International Centre for Diffraction Data.

引用

页码：65 / 70

页数：6

共 42 条

[41] Ab initio structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data:: combined use of direct methods and the Monte Carlo method
Tanahashi, Y
Nakamura, H
Yamazaki, S
Kojima, Y
Saito, H
Ida, T
Toraya, H
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2001, 57 (02): : 184 - 189
[42] Reconstructions of electron density by the Maximum Entropy Method from X-ray powder diffraction data based on incomplete and complete crystal structure models: a case study of apatites with different intercalated metal atoms
Magdysyuk, Oxana V.
Dinnebier, Robert E.
van Smaalen, Sander
Zykin, Mikhail A.
Kazin, Pavel E.
Jansen, Martin
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