Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12

Abstract

Tetragonal Li₁₀GeP₂S₁₂ (LGPS) is the best solid Li ion conductor known to date. So far, the structure of the electrolyte was only determined from powder diffraction and Rietveld refinement. Here, we present the first single-crystal structure analysis of the tetragonal LGPS structure. The reported structure is largely verified. However, an additional Li position is clearly identified which might have a significant impact on the Li ion dynamics. All Li positions are partially occupied – a prerequisite for Li superionic conductors – and form a network of interconnected Li diffusion pathways. Therefore, we suggest that Li diffusion in this record solid electrolyte is less anisotropic than previously claimed.