Materials Data on Sr2La3Fe4CuO15 by Materials Project

Abstract

Sr2La3Fe4CuO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m 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 six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. There are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.75 Å) and six longer (2.77 Å) La–O bond lengths. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.83 Å. 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 FeO6 octahedra, corners with three equivalent CuO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.94 Å) and three longer (1.98 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 six FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.94 Å) and three longer (1.96 Å) Fe–O bond length. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded to one Sr, three equivalent La, one Fe, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OSrLa3FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms.