Fig. 1. Computed structure of glassy Li₃PS₄ at 300 K and 1 bar generated from melt-and-quench ab initio MD. Green spheres represent lithium ions, phosphorus is magenta, and sulfur is yellow.

a Computational cell. A representative Li ion is identified with a black circle. The local solvation shell of this ion is magnified in (b), where numbers indicate the mean and standard deviation of nearest-neighbor sulfur distances in Å, averaged over 10 ps of MD.