journal article·2022-09Open access

Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides

Huaxian Jia, Matthew Horton, Yanan Wang, Shengjie Zhang, Kristin A. Persson, Sheng Meng, Miao Liu

Advanced Science· Volume 9· Issue 27

Abstract

Abstract The local structure of a transition metal (TM) ion is a function of cation elements and valence states. More than that, in this work, by employing a trove of first‐principles data of TM oxides, the local structures of TM cations are statistically analyzed to extract detailed information about cation site preference, bond length, site structural distortion, and cation magnetization. It is found that cation radius alone poorly describes the local structure of a transition metal oxide, while the statistics of coordination number as well as the TMO bond length distribution, especially that of the 3d TMs, can provide comprehensive knowledge for understanding the behavior of TM elements. Based on these statistics, the interplay of site distortion due to the Jahn–Teller effect, cation site similarity, and a new set of ionic radii are all obtained to chart the “persona” of transition metal ions in solids.
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Research context

OpenAlex topics: Machine Learning in Materials Science · X-ray Diffraction in Crystallography · Solid-state spectroscopy and crystallography

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of Sciences Beijing 100190 China

School of Physical Sciences University of Chinese Academy of Sciences Beijing 100049 China

Songshan Lake Materials Laboratory Dongguan Guangdong 523808 China

Materials Science Division Lawrence Berkeley National Laboratory Berkeley CA 94720 USA

Molecular Foundry Lawrence Berkeley National Laboratory Berkeley CA 94720 USA

Department of Materials Science and Engineering University of California Berkeley Berkeley CA 94720 USA

Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 China

Funding

Chinese Academy of Sciences · U.S. Department of Energy · Office of Science

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