Materials Data on LiCoS2 by Materials Project

Abstract

LiCoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve equivalent CoS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–S bond distances ranging from 2.58–2.63 Å. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Co3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Co3+ atoms.