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

2 Citations (Scopus)

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
Publication status	Published - 2020 Oct 1
Externally published	Yes

ASJC Scopus subject areas

Materials Science(all)
Physical and Theoretical Chemistry

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10.1021/acs.jpclett.0c02072

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title = "Data-mining element charges in inorganic materials",

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. ",

author = "Burton, {Lee A.} and Yu Ding and Yu Kumagai and Fumiyasu Oba",

note = "Funding Information: We thank Adam J. Jackson for the useful discussion. L.A.B acknowledges support by a grant-in-aid for JSPS fellows (no. 26-04792), Shanghai Municipal Science and Technology Commission Program (no.19010500500), and the National Science Foundation of China (no. 51950410585). Publisher Copyright: {\textcopyright} 2020 American Chemical Society.",

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AU - Burton, Lee A.

AU - Ding, Yu

AU - Kumagai, Yu

AU - Oba, Fumiyasu

N1 - Funding Information: We thank Adam J. Jackson for the useful discussion. L.A.B acknowledges support by a grant-in-aid for JSPS fellows (no. 26-04792), Shanghai Municipal Science and Technology Commission Program (no.19010500500), and the National Science Foundation of China (no. 51950410585). Publisher Copyright: © 2020 American Chemical Society.

PY - 2020/10/1

Y1 - 2020/10/1

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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ER -

Data-mining element charges in inorganic materials

Abstract

ASJC Scopus subject areas

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