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Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes

Lookup NU author(s): Dr James DawsonORCiD


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© 2018 American Chemical Society.Li- and Na-rich anti-perovskites are receiving increasing attention as high-performance solid electrolytes for applications within all-solid-state batteries. The defect chemistry and ionic transport in a wide range of Li3-xNaxOCl1-yBry compositions are examined using advanced materials modeling techniques. Our calculations indicate that alkali-halide Schottky defect pairs are the dominant type of intrinsic disorder in these materials. Li-ion conductivity is shown to significantly exceed Na-ion conductivity, with the highest conductivities found for Li3OCl and Li3OBr. The effect of Cl/Br mixing on conductivity is shown to be small but could be used to fine-tune the activation energy. Both low conductivities and high activation energy barriers are found for the mixed Li/Na systems, which suggests that they would make poor solid electrolytes. The results presented here will aid the future optimization of anti-perovskite materials for solid electrolyte applications.

Publication metadata

Author(s): Dawson JA, Chen H, Saiful Islam M

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry C

Year: 2018

Volume: 122

Issue: 42

Pages: 23978-23984

Print publication date: 08/05/2018

Online publication date: 12/04/2018

Acceptance date: 12/02/2018

ISSN (print): 1932-7447

ISSN (electronic): 1932-7455

Publisher: American Chemical Society


DOI: 10.1021/acs.jpcc.8b08208


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