Materials Data on Li5SbS by Materials Project

Abstract

Li5SbS crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one Sb3- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.98 Å. There are a spread of Li–S bond distances ranging from 2.43–2.64 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Sb3- and one S2- atom. Both Li–Sb bond lengths are 2.72 Å. The Li–S bond length is 2.35 Å. In the third Li1+ site, Li1+ is bonded to one Sb3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.81 Å. There are a spread of Li–S bond distances ranging from 2.48–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sb3- atoms. There are a spread of Li–Sb bond distances ranging from 2.84–3.24 Å. In the fifth Li1+ site, Li1+ is bonded to three equivalent Sb3- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.82 Å) and one longer (3.02 Å) Li–Sb bond lengths. The Li–S bond length is 2.53 Å. Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.