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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
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.
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- Copyright © Cambridge University Press 2008