Structural requirements for fast lithium ion migration in Li10GeP2S12

Abstract

Dynamic lithium distribution, structural stability and ion transport mechanism in the new ultrafast ion conductor Li10GeP2S12 are clarified with the help of atomistic molecular dynamics simulations, revealing only a weak anisotropy of Li+ diffusion, and a coupling of Li+ cation diffusion to PS43− anion rotational mobility. The role of a previously overlooked Li site and the limited structural stability at elevated temperatures are discussed for the first time.