Oxidation states and ionicity

Aron Walsh, Alexey A. Sokol, John Buckeridge, David O. Scanlon, C. Richard A. Catlow

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

The concepts of oxidation state and atomic charge are entangled in modern materials science. We distinguish between these quantities and consider their fundamental limitations and utility for understanding material properties. We discuss the nature of bonding between atoms and the techniques that have been developed for partitioning electron density. While formal oxidation states help us count electrons (in ions, bonds, lone pairs), variously defined atomic charges are usefully employed in the description of physical processes including dielectric response and electronic spectroscopies. Such partial charges are introduced as quantitative measures in simple mechanistic models of a more complex reality, and therefore may not be comparable or transferable. In contrast, oxidation states are defined to be universal, with deviations constituting exciting challenges as evidenced in mixed-valence compounds, electrides and highly correlated systems. This Perspective covers how these concepts have evolved in recent years, our current understanding and their significance.

Original languageEnglish
Pages (from-to)958-964
Number of pages7
JournalNature materials
Volume17
Issue number11
DOIs
Publication statusPublished - 2018 Nov 1

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Walsh, A., Sokol, A. A., Buckeridge, J., Scanlon, D. O., & Catlow, C. R. A. (2018). Oxidation states and ionicity. Nature materials, 17(11), 958-964. https://doi.org/10.1038/s41563-018-0165-7