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Published on: May 29, 2018
Stability of inorganic ionic structures: the uniformity approach
Alexander P Shevchenko1, Vladislav A Blatov1
1Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Samara, 443100, Russian Federation.
Abstract:
The crystal structure uniformity is numerically estimated as the standard deviation of the crystal space quantizer 〈G3〉. This criterion has been applied to explore the uniformity of ionic sublattices in 21465 crystal structures of inorganic ionic compounds. In most cases, at least one kind of sublattice (whole ionic lattice, cationic or anionic sublattice) was found to be highly uniform with a small 〈G3〉 value. Non-uniform structures appeared to be either erroneous or essentially non-ionic. As a result, a set of uniformity criteria is proposed for the estimation of the stability of ionic crystal structures.
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