Li4SnS4: Simulations of Its Structure and Electrolyte Properties

Abstract

First principles simulations show that the ground state crystal structureof Li4SnS4 is isomorphous to Li4GeS4, in agreementwith experiment, and having interstitial sites in void channels along the c-axis. The simulations also show thata slightly meta-stable structure (Li4SnS4*) is formed by moving Li ions from their central sites to the interstitial positions, consistentwith X-ray patterns resulting from relatively low temperature synthesis methods. The simulations suggest that the Li4SnS4* material hasfavorable ion conducting properties.