Materials Data on Ti(MoS2)2 by Materials Project

Abstract

Ti(MoS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–S bond distances ranging from 2.40–2.62 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.61 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent MoS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Mo2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Mo2+ atoms.