Jia Huaxian, Horton Matthew, Wang Yanan, Zhang Shengjie, Persson Kristin A, Meng Sheng, Liu Miao
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.
Adv Sci (Weinh). 2022 Sep;9(27):e2202756. doi: 10.1002/advs.202202756. Epub 2022 Jul 24.
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 TMO 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.
过渡金属（TM）离子的局部结构是阳离子元素和价态的函数。不仅如此，在这项工作中，通过利用大量TM氧化物的第一性原理数据，对TM阳离子的局部结构进行了统计分析，以提取有关阳离子位点偏好、键长、位点结构畸变和阳离子磁化强度的详细信息。研究发现，仅阳离子半径不足以描述过渡金属氧化物的局部结构，而配位数统计以及TMO键长分布，尤其是3d TM的键长分布，可为理解TM元素的行为提供全面的知识。基于这些统计数据，获得了由于 Jahn-Teller 效应引起的位点畸变、阳离子位点相似性和一组新的离子半径之间的相互作用，以描绘固体中过渡金属离子的“特性”。
