Materials Data on V2FeTe4 by Materials Project

Abstract

FeV2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent FeTe6 octahedra, edges with two equivalent VTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–Te bond distances ranging from 2.69–2.78 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent FeTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–Te bond distances ranging from 2.69–2.79 Å. Fe3+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent FeTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–Te bond distances ranging from 2.63–2.76 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Fe3+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two V+2.50+ and two equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Fe3+ atoms.