Data-Mining Element Charges in Inorganic Materials.,The Journal of Physical Chemistry Letters

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Data-Mining Element Charges in Inorganic Materials.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-08-27 , DOI: 10.1021/acs.jpclett.0c02072
Yu Ding ₁ , Yu Kumagai ₂ , Fumiyasu Oba ₂ , Lee A Burton ₁

Affiliation

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.

中文翻译：

无机材料中的数据挖掘元素电荷。

氧化态在化学科学教学和研究中已经确立。我们对超过168 000份晶体学报告进行数据挖掘，以找到每个元素氧化态的最佳分配。通过这样做，我们发现了教材化学与材料中观察到的带电状态之间的差异。我们继续展示我们推荐的氧化态如何能够显着促进材料发现和新型无机化合物的启发式设计。

更新日期：2020-10-02

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