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Local Structures in Disordered Rocksalt‐Type Li3NbO4‐Based Positive Electrode Materials for a Lithium‐Ion Battery
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-05-14 , DOI: 10.1002/pssb.202000112 Naoto Kitamura 1 , Yusuke Araki 1 , Naoya Ishida 1 , Yasushi Idemoto 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-05-14 , DOI: 10.1002/pssb.202000112 Naoto Kitamura 1 , Yusuke Araki 1 , Naoya Ishida 1 , Yasushi Idemoto 1
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Li‐rich transition‐metal oxides with a disordered rocksalt structure have drawn much attention as promising candidates for a positive electrode material of a lithium‐ion battery. Among the oxides, this study focuses on Li1.3Nb0.3Fe0.4O2 and Li1.3Nb0.43Ni0.27O2, and investigates local distortions around the cations and local cation ordering in the materials by means of a reverse Monte Carlo modeling using neutron and synchrotron X‐ray total scattering data. It is found from the simulated atomic configurations that a local distortion around Nb is larger than those around the other cations in both the materials. The large distortion is supposed to be induced by a smaller ionic radius of Nb than the others and/or a mismatch of electronic state of Nb in the disordered rocksalt structure. Furthermore, a coordination‐number analysis on the materials demonstrates that Li tends to be surrounded by Nb significantly in the disordered rocksalt structure. From these results, it can be considered that Li diffusion is disturbed by a cation with a higher valence in the disordered rocksalt structure.
中文翻译：
锂离子电池的无序盐岩型Li3NbO4基正极材料中的局部结构
具有无序岩石盐结构的富含锂的过渡金属氧化物作为锂离子电池正极材料的有前途的候选者已引起了广泛关注。在氧化物中，本研究的重点是Li 1.3 Nb 0.3 Fe 0.4 O 2和Li 1.3 Nb 0.43 Ni 0.27 O 2，并通过使用中子和同步加速器X射线总散射数据的反向蒙特卡洛模型研究了材料周围阳离子周围的局部畸变和局部阳离子有序化。从模拟的原子构型发现，两种材料中Nb周围的局部畸变都大于其他阳离子周围的局部畸变。据推测，较大的畸变是由Nb的离子半径小于其他离子半径和/或无序岩盐结构中Nb的电子态失配引起的。此外，对材料的配位数分析表明，在无序的岩盐结构中，Li倾向于被Nb明显包围。从这些结果可以认为，在无序的岩盐结构中，具有较高化合价的阳离子扰乱了Li的扩散。
更新日期：2020-05-14
中文翻译：
锂离子电池的无序盐岩型Li3NbO4基正极材料中的局部结构
具有无序岩石盐结构的富含锂的过渡金属氧化物作为锂离子电池正极材料的有前途的候选者已引起了广泛关注。在氧化物中，本研究的重点是Li 1.3 Nb 0.3 Fe 0.4 O 2和Li 1.3 Nb 0.43 Ni 0.27 O 2，并通过使用中子和同步加速器X射线总散射数据的反向蒙特卡洛模型研究了材料周围阳离子周围的局部畸变和局部阳离子有序化。从模拟的原子构型发现，两种材料中Nb周围的局部畸变都大于其他阳离子周围的局部畸变。据推测，较大的畸变是由Nb的离子半径小于其他离子半径和/或无序岩盐结构中Nb的电子态失配引起的。此外，对材料的配位数分析表明，在无序的岩盐结构中，Li倾向于被Nb明显包围。从这些结果可以认为，在无序的岩盐结构中，具有较高化合价的阳离子扰乱了Li的扩散。
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