Materials Data on Ba2VFeO6 by Materials Project

Abstract

Ba2VFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All V–O bond lengths are 1.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.08 Å) and four longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one V5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one V5+, and one Fe3+ atom.