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

Published online by Cambridge University Press:  05 March 2012

Hisayoshi Nakamura ,
Satoru Yamazaki ,
Tomohiko Ohnishi ,
Takashi Ida  and
Hideo Toraya
Hisayoshi Nakamura
Affiliation:
Ceramics Research Laboratory, Nagoya Institute of Technology, Asahigaoka, Tajimi 507-0071, Japan
Satoru Yamazaki
Affiliation:
Ceramics Research Laboratory, Nagoya Institute of Technology, Asahigaoka, Tajimi 507-0071, Japan
Tomohiko Ohnishi
Affiliation:
Ceramics Research Laboratory, Nagoya Institute of Technology, Asahigaoka, Tajimi 507-0071, Japan
Takashi Ida
Affiliation:
Ceramics Research Laboratory, Nagoya Institute of Technology, Asahigaoka, Tajimi 507-0071, Japan
Hideo Toraya*
Affiliation:
Ceramics Research Laboratory, Nagoya Institute of Technology, Asahigaoka, Tajimi 507-0071, Japan
*
a)Electronic mail: Toraya@crl.nitech.ac.jp
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Abstract

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 α-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. ©

Type
Technical Articles
Information
Powder Diffraction , Volume 16 , Issue 2 , June 2001 , pp. 65 - 70
Copyright
Copyright © Cambridge University Press 2001

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