Materials Data on V4CrFeO12 by Materials Project
V4CrFeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of V–O bond distances ranging from 1.72–1.89 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+, one Cr3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Fe3+ atom.