Structure solution of metal-oxide Li battery cathodes from simulated annealing and lithium NMR spectroscopy

Kristopher J. Harris, Jamie Foster, Matteo Z. Tessaro, Meng Jiang, Xingyi Yang, Yan Wu, Bartosz Protas, Gillian R. Goward

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Abstract

Discerning the arrangement of transition metal atoms in Li[NixMnyCozO2] cathode materials has remained an open problem for many years despite the commercial importance of some stoichiometries and the even more promising characteristics of others. We present a method for structural determination in this class of cathode materials. A simple definition of the total energy, based on the chemical principle of electroneutrality, is used in combination with a simulated annealing algorithm to generate model structures. The method reproduces the well known structure of Li[Li1/3Mn2/3O2] and produces structures of the disordered Li[NixMnxCo1-2xO2] phases (where x = 0.02, 0.1, 0.33) that are verified by detailed 7Li NMR spectra. For each Li[NixMnxCo1-2xO2]
phase, the solution is found to be heavily disordered, yet retaining significant ion pairing. Since the underlying notion of favoring charge-neutral regions is generic, we anticipate its utility in a much broader family of materials.
Original languageEnglish
JournalChemistry of Materials
Early online date5 Jun 2017
DOIs
Publication statusEarly online - 5 Jun 2017

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