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Improvement in determining the crystal structure of inorganic compounds using powder diffraction data

Published online by Cambridge University Press:  29 February 2012

Luis Reinaudi,
Ezequiel P.M. Leiva and
Raúl E. Carbonio
Luis Reinaudi
Affiliation:
INFIQC, Unidad de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Córdoba, Argentina
Ezequiel P.M. Leiva
Affiliation:
INFIQC, Unidad de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Córdoba, Argentina
Raúl E. Carbonio
Affiliation:
INFIQC, Departamento de Fisicoquímica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Córdoba, Argentina
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Abstract

A new way of incorporating powder diffraction data into a cost function to predict the crystalline structure of inorganic solids is proposed. This approach was applied to the following series of compounds: cubic SrTiO3, tetragonal NaNbO3, TiO2 (anatase), tetragonal CaTiO3, and hexagonal BaTiO3. A tremendous increase in the efficiency of obtaining the correct structure is achieved when a cost function based upon this new approach is applied to these problems.

Keywords

crystal structure determinationglobal optimizationionic inorganic compoundssimulated annealing

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Type
Technical Articles
Information
Powder Diffraction , Volume 23 , Issue 4 , December 2008, pp. 300 - 306
Copyright
Copyright © Cambridge University Press 2008

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