Li₆SiO₄Cl₂: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking.

ABSTRACT: A hexagonal analogue, Li₆SiO₄Cl₂, of the cubic lithium argyrodite family of solid electrolytes is isolated by a computation-experiment approach. We show that the argyrodite structure is equivalent to the cubic antiperovskite solid electrolyte structure through anion site and vacancy ordering within a cubic stacking of two close-packed layers. Construction of models that assemble these layers with the combination of hexagonal and cubic stacking motifs, both well known in the large family of perovskite structural variants, followed by energy minimization identifies Li₆SiO₄Cl₂ as a stable candidate composition. Synthesis and structure determination demonstrate that the material adopts the predicted lithium site-ordered structur

SUBMITTER: Morscher A 

PROVIDER: S-EPMC8029579 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature