Materials Data on LiMoS2 by Materials Project
LiMoS2 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 MoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–S bond distances ranging from 2.53–2.65 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve MoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–S bond distances ranging from 2.53–2.64 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six MoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six MoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 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 Mo3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms.