Materials Data on Ba3TiFe2O9 by Materials Project

Abstract

Ba3TiFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–O bond distances ranging from 2.80–3.04 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.83–3.06 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.91 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (2.05 Å) and three longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Ti, and one Fe atom.