Materials Data on Ti2VSe4 by Materials Project

Abstract

VTi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–Se bond distances ranging from 2.54–2.75 Å. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are two shorter (2.55 Å) and four longer (2.59 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ti3+ and two equivalent V2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one V2+ atom.