Materials Data on VFe2BO5 by Materials Project

VFe2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.06 Å) and four longer (2.23 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.12 Å) and four longer (2.18 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V2+, two equivalent Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent V2+ and two Fe+2.50+ atoms to form OV2Fe2 tetrahedra that share corners with three equivalent OV2Fe3 square pyramids, corners with three equivalent OV2Fe2 tetrahedra, and an edgeedge with one OV2Fe3 square pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent V2+ and three Fe+2.50+ atoms to form OV2Fe3 square pyramids that share corners with two equivalent OV2Fe3 square pyramids, corners with three equivalent OV2Fe2 tetrahedra, edges with three equivalent OV2Fe3 square pyramids, and an edgeedge with one OV2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V2+, two equivalent Fe+2.50+, and one B3+ atom.