Structural requirements for fast lithium ion migration in Li 10GeP 2S 12

Abstract

Dynamic lithium distribution, structural stability and ion transport mechanism in the new ultrafast ion conductor Li 10GeP 2S 12 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 PS 4 3- 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. © 2012 The Royal Society of Chemistry.