Materials Data on V4CrFe3O16 by Materials Project

Abstract

V4CrFe3O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There is two shorter (1.70 Å) and two longer (1.81 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There is two shorter (1.70 Å) and two longer (1.81 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of V–O bond distances ranging from 1.70–1.87 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to one V5+, one Cr3+, and two Fe3+ atoms to form distorted edge-sharing OVCrFe2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Cr3+ atom.