Materials Data on Ti3VS4 by Materials Project

Abstract

Ti3VS4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve TiS6 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 44–45°. All Ti–S bond lengths are 2.46 Å. In the second Ti2+ site, Ti2+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent VS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.45 Å) and four longer (2.47 Å) Ti–S bond lengths. In the third Ti2+ site, Ti2+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with eight equivalent VS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve TiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.43 Å) and four longer (2.44 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ti2+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing STi4V2 pentagonal pyramids. In the second S2- site, S2- is bonded to five Ti2+ and one V2+ atom to form distorted STi5V pentagonal pyramids that share corners with six equivalent STi5V pentagonal pyramids and edges with twelve STi4V2 pentagonal pyramids.