Materials Data on TiVS2 by Materials Project
TiVS2 is beta Sn-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti2+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with eight equivalent VS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. V2+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four equivalent VS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–S bond distances ranging from 2.36–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four equivalent V2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ti2+ and two equivalent V2+ atoms.