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.