Materials Data on Sr2La(FeO3)3 by Materials Project

Abstract

Sr2La(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.77 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 SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 1.96 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 SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Sr, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3LaFe2 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 Sr, two equivalent La, and two equivalent Fe atoms.