Materials Data on Ba2La(FeO3)3 by Materials Project

Abstract

Ba2La(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are nine shorter (2.82 Å) and three longer (2.90 Å) Ba–O bond lengths. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.71 Å) and six longer (2.82 Å) La–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Fe–O bond lengths are 2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Fe–O bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Ba, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent La, and two equivalent Fe atoms.