Materials Data on Li2V3(FeO6)2 by Materials Project

Abstract

Li2V3(FeO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of V–O bond distances ranging from 1.72–1.76 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 1.98–2.05 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one Fe atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the fifth O site, O is bonded in a linear geometry to one V and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom.