Data-mining element charges in inorganic materials

Lee A. Burton, Yu Ding, Yu Kumagai, Fumiyasu Oba

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168 000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so, we uncover discrepancies between textbook chemistry and reported charge states observed in materials. We go on to show how the oxidation states we recommend can significantly facilitate materials discovery and the heuristic design of novel inorganic compounds.

Original languageEnglish
Pages (from-to)8264-8267
Number of pages4
JournalJournal of Physical Chemistry Letters
Issue number19
Publication statusPublished - 2020 Oct 1
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Data-mining element charges in inorganic materials'. Together they form a unique fingerprint.

Cite this