Materials Data on V5FeO12 by Materials Project

Abstract

V5FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the second V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of V–O bond distances ranging from 1.68–1.78 Å. In the third V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.40+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms.