Stability of inorganic ionic structures: the uniformity approach
The crystal structure uniformity is numerically estimated as the standard deviation of the crystal space quantizer 〈G<sub>3</sub>〉. 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 〈G<sub>3</sub>〉 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.
Authors
- Alexander P. Shevchenko (ORCID: https://orcid.org/0000-0002-2298-6507)
- Vladislav A. Blatov (ORCID: https://orcid.org/0000-0002-4048-7218)
Institutions
- P.N. Lebedev Physical Institute of the Russian Academy of Sciences (RU)
- Samara State Technical University (RU)
Publication Details
- Journal
- Acta Crystallographica Section A Foundations and Advances
- Published
- 2024-10-14
- DOI
- https://doi.org/10.1107/s2053273324009008
- Citations
- 7
- Primary Topic
- Crystallization and Solubility Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.82
Funders
- Russian Science Foundation