Materials Data on V3(FeO6)2 by Materials Project

Abstract

V3(FeO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to one V and two Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the sixth O site, O is bonded in a linear geometry to one V and one Fe atom. In the seventh O site, O is bonded in a linear geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the twelfth O site, O is bonded in a single-bond geometry to one V atom.