Materials Data on Li8SbS6 by Materials Project

Abstract

Li8SbS6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.55 Å. In the second Li1+ site, Li1+ is bonded to four S+1.83- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one SbS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.81 Å. In the third Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent SbS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.46 Å) Li–S bond lengths. Sb3+ is bonded to four S+1.83- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.55 Å) Sb–S bond lengths. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to four Li1+ and one Sb3+ atom to form distorted corner-sharing SLi4Sb trigonal bipyramids. In the second S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.