Materials Data on Li5SbS3I2 by Materials Project

Abstract

Li5SbS3I2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form distorted LiS3I tetrahedra that share corners with four LiS3I tetrahedra, corners with four equivalent LiS2I3 trigonal bipyramids, an edgeedge with one LiS3I tetrahedra, and edges with two equivalent LiS2I3 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.52 Å. The Li–I bond length is 2.80 Å. In the second Li1+ site, Li1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form LiS2I2 tetrahedra that share corners with four equivalent LiS3I tetrahedra, corners with six equivalent LiS2I3 trigonal bipyramids, and an edgeedge with one LiS2I2 tetrahedra. Both Li–S bond lengths are 2.45 Å. There are one shorter (2.80 Å) and one longer (2.93 Å) Li–I bond lengths. In the third Li1+ site, Li1+ is bonded to two S2- and three I1- atoms to form distorted LiS2I3 trigonal bipyramids that share corners with seven LiS3I tetrahedra, corners with four equivalent LiS2I3 trigonal bipyramids, edges with two equivalent LiS3I tetrahedra, and edges with two equivalent LiS2I3 trigonal bipyramids. Both Li–S bond lengths are 2.48 Å. There are a spread of Li–I bond distances ranging from 2.85–3.35 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi4Sb trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi4Sb trigonal bipyramids. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms.