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

L. REINAUDI; E. P. M. LEIVA; R. E. CARBONIO

American Institute of Physics

Año: 2008 vol. 23 p. 300 - 300

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.