充填構造から考える結晶構造モデル作成プログラム

概要

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A crystal structure model assembly program was developed, which designs starting models of Rietveld refinement, using chemical formulae, a number of formulae per unit cell, space group, cell parameters and X-ray powder diffraction data. The program moves co-ordinates of independent atoms in a unit cell by small degrees and calculates co-ordinates of all equivalent atoms using symmetry operation of a given space group. If all inter-atomic distances in a model are equal to or larger than the sum of each atomic radius, model data are stored. The program selects suitable starting models from stored models using the R-factor calculated from observed and theoretical Bragg intensities. The program was applied to several simple inorganic materials and good structure models were obtained.
社団法人日本セラミックス協会の論文
1997-06-01