Materials Data on LiCrS2 by Materials Project
LiCrS2 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 CrS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–S bond lengths are 2.62 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Cr3+ atoms.