Materials Data on Li7PS6 by Materials Project

Abstract

Li7PS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with seven LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with five LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–2.79 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.08 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with seven LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with five LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with ten LiS4 tetrahedra. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form distorted SLi7 pentagonal bipyramids that share corners with two equivalent SLi7 pentagonal bipyramids, corners with three equivalent SLi3P tetrahedra, an edgeedge with one SLi7 pentagonal bipyramid, and a faceface with one SLi7 pentagonal bipyramid. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the third S2- site, S2- is bonded to seven Li1+ atoms to form distorted SLi7 pentagonal bipyramids that share corners with two equivalent SLi7 pentagonal bipyramids, corners with three equivalent SLi3P tetrahedra, an edgeedge with one SLi7 pentagonal bipyramid, and a faceface with one SLi7 pentagonal bipyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.