Materials Data on Li8NbS6 by Materials Project

Abstract

Li8NbS6 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 S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one NbS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Li–S bond distances ranging from 2.37–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.62 Å) and three longer (2.86 Å) Li–S bond lengths. Nb4+ is bonded to six equivalent S2- atoms to form NbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Nb–S bond lengths are 2.55 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom.