Halide sublattice dynamics drive Li-ion transport in antiperovskites

Author:

Sacci Robert L.1ORCID,Bennett Tyler H.1,Fang Hong2ORCID,Han Kee Sung34ORCID,Lames Michelle1,Murugesan Vijayakumar34ORCID,Jena Puru2ORCID,Nanda Jagjit1ORCID

Affiliation:

1. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

2. Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284, USA

3. Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA

4. Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99354, USA

Abstract

Proton incorporation and halide mixing allow for lower synthesis temperatures and more rapid processing of cubic lithium antiperovskites. Halide mixing softens halide-sublattice dynamics for improved Li+ transport.

Funder

U.S. Department of Energy

Pacific Northwest National Laboratory

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Reference56 articles.

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5. The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A 3 OX: A comparative first‐principles study

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