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
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
收藏
页码:65 / 70
页数:6
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