Materials Data on Li3SbS3 by Materials Project

Abstract

Li3SbS3 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.63 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.53 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted corner-sharing SLi4Sb trigonal bipyramids.