Materials Data on LiSnS2 by Materials Project

Abstract

Sn(Li)S2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent SnS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–S bond lengths are 2.70 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent SnS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Sn–S bond lengths are 2.74 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sn3+ atoms.