Statistical analysis of coordination environments in Oxides

David Waroquiers, Xavier Gonze, Gian Marco Rignanese, Cathrin Welker-Nieuwoudt, Frank Rosowski, Michael Göbel, Stephan Schenk, Peter Degelmann, Rute André, Robert Glaum, Geoffroy Hautier

Research output: Contribution to journalArticlepeer-review

78 Citations (Scopus)

Abstract

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 occurrence 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 8000). Using a newly developed method, we provide the distribution of local environment for each cation in oxides. We discuss our results highlighting previously known trends and 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 paves the way for further data mining efforts linking, for instance, coordination environments to materials properties.

Original languageEnglish
Pages (from-to)8346-8360
Number of pages15
JournalChemistry of Materials
Volume29
Issue number19
DOIs
Publication statusPublished - 10 Oct 2017
Externally publishedYes

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