The β-Li 3 PS 4 structure belongs to the P nma space group, with Li + occupancies of 1.0, 0.7, and 0.3 at the 8d, 4d, and 4c sites, respectively. Initially, Li ions were placed only at the 8d and 4b sites in the bulk β-Li 3 PS 4 structure. These initial positions do not affect the final structure, as Li + ions diffuse throughout the crystalline space during equilibration at 300 K.