Materials Data on Ba2VFeO6 by Materials Project

Abstract

Ba2VFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six equivalent VO6 octahedra. There are six shorter (2.81 Å) and six longer (2.87 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six equivalent FeO6 octahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.80–3.02 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.87 Å) and three longer (2.03 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.12 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one V5+, and one Fe3+ atom.