Materials Data on LiCoS2 by Materials Project

Abstract

LiCoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve CoS6 octahedra, edges with six 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 2.58–2.61 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve CoS6 octahedra, edges with six 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 2.57–2.62 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six 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 2.28 Å. In the second Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six 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 2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms.