Materials Data on Li2PS3 by Materials Project

Abstract

Li2PS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–S bond distances ranging from 2.59–2.65 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom.