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Data-Mining Element Charges in Inorganic Materials
Yu Ding1, Yu Kumagai2, Fumiyasu Oba2
1International Centre for Quantum and Molecular Structures, Department of Physics, Shanghai University, Shanghai 200444, China.
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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