Data-Mining Element Charges in Inorganic Materials
- 27 August 2020
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry Letters
- Vol. 11 (19), 8264-8267
- https://doi.org/10.1021/acs.jpclett.0c02072
Abstract
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 text-book 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 heuristic design of novel inorganic compoundsFunding Information
- Japan Society for the Promotion of Science (26-04792)
- Science and Technology Commission of Shanghai Municipality (19010500500)
- National Natural Science Foundation of China (51950410585)
This publication has 20 references indexed in Scilit:
- Electrides: a reviewJournal of Materials Chemistry C, 2020
- Oxidation states and ionicityNature Materials, 2018
- Computational Screening of All Stoichiometric Inorganic MaterialsChem, 2016
- Oxidation State 10 ExistsAngewandte Chemie International Edition, 2016
- Oxidation State, A Long‐Standing Issue!Angewandte Chemie International Edition, 2015
- Identification of an iridium-containing compound with a formal oxidation state of IXNature, 2014
- Nanocrystalline tungsten carbide: As incompressible as diamondApplied Physics Letters, 2009
- Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic CellsJournal of the American Chemical Society, 2009
- Are Crystal Structures Predictable?Accounts of Chemical Research, 1994
- Ionicity in solidsJournal of Physics C: Solid State Physics, 1983