Materials Data on Li3SbS4 by Materials Project

Li3SbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent SbS4 tetrahedra, corners with seven equivalent LiS5 trigonal bipyramids, an edgeedge with one SbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.55–2.91 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–2.59 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with six equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS5 trigonal bipyramids. There are three shorter (2.37 Å) and one longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb5+ atom. In the third S2- site, S2- is bonded to four equivalent Li1+ and one Sb5+ atom to form edge-sharing SLi4Sb trigonal bipyramids.