Materials Data on Li8BiS6 by Materials Project

Abstract

Li8BiS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one BiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S+1.83- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.64 Å) and three longer (3.04 Å) Li–S bond lengths. Bi3+ is bonded to six equivalent S+1.83- atoms to form BiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Bi–S bond lengths are 2.76 Å. S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.