DOI: 10.17188/1672763
title: Materials Data on Ba3TiFe2O9 by Materials Project

description: Ba3TiFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.89–2.99 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 TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.88–2.92 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 2.86–2.95 Å. Ti is bonded to six O atoms to form 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 5°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are three 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 2°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Fe–O bond lengths are 2.04 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted corner and face-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted corner and face-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms.