Materials Data on V4FeO12 by Materials Project

Abstract

V4FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Fe atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom.