Data-mining element charges in inorganic materials

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

doi:10.1021/acs.jpclett.0c02072

Data-mining element charges in inorganic materials

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

Research output: Contribution to journal › Article › peer-review

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 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 language	English
Pages (from-to)	8264-8267
Number of pages	4
Journal	Journal of Physical Chemistry Letters
Volume	11
Issue number	19
DOIs	https://doi.org/10.1021/acs.jpclett.0c02072
State	Published - 1 Oct 2020
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Materials Science
Physical and Theoretical Chemistry

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10.1021/acs.jpclett.0c02072

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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 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.",

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AU - Oba, Fumiyasu

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N2 - 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.

AB - 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.

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DO - 10.1021/acs.jpclett.0c02072

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SP - 8264

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JO - Journal of Physical Chemistry Letters

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Data-mining element charges in inorganic materials

Abstract

All Science Journal Classification (ASJC) codes

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