Materials Data on TiMoS3 by Materials Project

Abstract

TiMoS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–S bond distances ranging from 2.42–2.54 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Mo–S bond distances ranging from 2.36–2.61 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ti4+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti4+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.