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Local Structures in Disordered Rocksalt‐Type Li 3 NbO 4 ‐Based Positive Electrode Materials for a Lithium‐Ion Battery
Author(s) -
Kitamura Naoto,
Araki Yusuke,
Ishida Naoya,
Idemoto Yasushi
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000112
Subject(s) - reverse monte carlo , valence (chemistry) , ion , materials science , ionic radius , local structure , synchrotron , lithium (medication) , condensed matter physics , neutron diffraction , neutron scattering , scattering , crystallography , chemistry , crystal structure , physics , medicine , organic chemistry , nuclear physics , endocrinology , optics
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 Li 1.3 Nb 0.3 Fe 0.4 O 2 and Li 1.3 Nb 0.43 Ni 0.27 O 2 , 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.