Materials Data on Li3PS4 by Materials Project

Abstract

Li3PS4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent PS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.38–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent PS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.60 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and corners with four equivalent LiS4 trigonal pyramids. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids.