Materials Data on Li5P(S2Cl)2 by Materials Project

Abstract

Li5P(S2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three S2- and two equivalent Cl1- atoms to form distorted LiS3Cl2 trigonal bipyramids that share corners with three equivalent LiS2Cl2 tetrahedra, corners with three equivalent PS4 tetrahedra, corners with five equivalent LiS3Cl2 trigonal bipyramids, and edges with four equivalent LiS3Cl2 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. There are one shorter (2.38 Å) and one longer (2.74 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to two equivalent S2- and two equivalent Cl1- atoms to form LiS2Cl2 tetrahedra that share corners with two equivalent PS4 tetrahedra and corners with twelve equivalent LiS3Cl2 trigonal bipyramids. Both Li–S bond lengths are 2.49 Å. Both Li–Cl bond lengths are 2.33 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS2Cl2 tetrahedra and corners with twelve equivalent LiS3Cl2 trigonal bipyramids. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. 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 P5+ atom. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Li1+ atoms.