Statistical Analysis of Coordination Environments in Oxides

By D. Waroquiers, Xavier Gonze, Gian-Marco Rignanese, C. Welker-Nieuwoudt, F. Rosowski, M. Göbel, Stephan Schenk, Peter Degelmann, R. André, R. Glaum and 1 more. 2017

165 citations recorded by the source corpus.

Coordination or local environments (e.g., tetrahedra and octahedra) are powerful descriptors of the crystalline structure of materials. These structural descriptors are essential to the understanding of crystal chemistry and the design of new materials. However, extensive statistics on the occurence of local environment are not available even on common chemistries such as oxides. Here, we present the first large-scale statistical analysis of the coordination environments of cations in oxides using a large set of experimentally observed compounds (about 8,000). Using a newly developed method, we provide the distribution of local environment for each cation in oxides. We discuss our results highlighting previously know trends, unexpected coordination environments as well as compounds presenting very rare coordinations. Our work complements the know-how of the solid state chemist with a statistically sound analysis and pave the way for further data mining efforts linking for instance coordination environment...

Subfields: Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/6263ac92fdae4d85e7875c5a9ce0d148ebea3a8e