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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2VFeO6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2VFeO6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2V2FeO9 by Materials Project

Ba2V2FeO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.20 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.24 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.70 Å) and two longer (1.79 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.85 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one V, and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one V atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one V atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and two equivalent Fe atoms. In the seventh O site, O is bonded in a water-like geometry to one Ba and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2VFeO6 by Materials Project

(BaO3)2VFe is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules, four vanadium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.31 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗