Materials Data on V2FeSe4 by Materials Project

Abstract

FeV2Se4 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 Se2- atoms to form VSe6 octahedra that share corners with six equivalent VSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, a faceface with one VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–Se bond distances ranging from 2.53–2.59 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–Se bond distances ranging from 2.40–2.85 Å. Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–Se bond distances ranging from 2.39–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two V+2.50+ and two equivalent Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Fe3+ atoms.