Materials Data on Ti2VTe4 by Materials Project

Abstract

Ti2VTe4 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 Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent VTe6 octahedra, edges with two equivalent TiTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–Te bond distances ranging from 2.77–2.85 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ti–Te bond distances ranging from 2.72–2.98 Å. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–Te bond distances ranging from 2.71–2.94 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ti3+ and two equivalent V2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ti3+ and one V2+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent V2+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ti3+ and one V2+ atom.