Materials Data on Ti3VS6 by Materials Project

Ti3VS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent VS6 octahedra, edges with six TiS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.45 Å) and three longer (2.47 Å) Ti–S bond lengths. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All V–S bond lengths are 2.42 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one V2+ atom.