Materials Data on Li4SbS4 by Materials Project

Abstract

Li4SbS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S+1.75- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S+1.75- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.55 Å. Sb3+ is bonded to four S+1.75- atoms to form SbS4 tetrahedra that share corners with sixteen LiS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.53 Å) Sb–S bond lengths. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded to four Li1+ and one Sb3+ atom to form corner-sharing SLi4Sb trigonal bipyramids. In the second S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom.