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

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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

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Publication details

The article was received on 02 Oct 2017, accepted on 05 Nov 2017 and first published on 06 Nov 2017


Article type: Paper
DOI: 10.1039/C7TA08698A
Citation: J. Mater. Chem. A, 2017, Advance Article
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    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, 2017, Advance Article , DOI: 10.1039/C7TA08698A

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