Materials Data on Ti2VSe4 by Materials Project

Abstract

VTi2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent TiSe6 octahedra, corners with six equivalent VSe6 octahedra, edges with two equivalent TiSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–Se bond distances ranging from 2.55–2.62 Å. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–Se bond distances ranging from 2.51–2.77 Å. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–Se bond distances ranging from 2.50–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ti3+ and two equivalent V2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ti3+ and one V2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent V2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ti3+ and one V2+ atom.