Issue 1, 2018

From anti-perovskite to double anti-perovskite: tuning lattice chemistry to achieve super-fast Li+ transport in cubic solid lithium halogen–chalcogenides

Abstract

Using a materials genome approach on the basis of density functional theory, we have formulated a new class of inorganic electrolytes for the fast diffusion of Li+ ions by fine-tuning the lattice chemistry of anti-perovskite structures. Systematic modelling was carried out to determine the structural stability and ion transport characteristics in Li3AX-based cubic anti-perovskites by alloying on the chalcogen lattice site (A) and alternative occupancy of the halogen site (X). In addition to identifying effective ways of reducing diffusion barriers for Li+ ions in anti-perovskite phases via the suitable designation of lattice occupancy, the current theoretical study has led to the discovery and synthesis of a new phase with a double-anti-perovskite structure, Li6OSI2 (or Li3O0.5S0.5I). This new compound has a fairly low activation barrier for Li+ diffusion, together with a wide energy band gap to hinder the conduction of electrons.

Graphical abstract: From anti-perovskite to double anti-perovskite: tuning lattice chemistry to achieve super-fast Li+ transport in cubic solid lithium halogen–chalcogenides

Supplementary files

Article information

Article type
Paper
Submitted
02 Oct 2017
Accepted
05 Nov 2017
First published
06 Nov 2017

J. Mater. Chem. A, 2018,6, 73-83

From anti-perovskite to double anti-perovskite: tuning lattice chemistry to achieve super-fast Li+ transport in cubic solid lithium halogen–chalcogenides

Z. Wang, H. Xu, M. Xuan and G. Shao, J. Mater. Chem. A, 2018, 6, 73 DOI: 10.1039/C7TA08698A

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