Materials Data on Sr2La3Fe4CoO15 by Materials Project

Abstract

Sr2La3Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. There are three 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 SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. 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, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 Å. In the third 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, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) La–O bond lengths. There are four 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 CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (2.00 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 two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.92 Å) and three longer (1.97 Å) Fe–O bond length. In the fourth 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 CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms. In the third O site, O is bonded to two Sr, two equivalent La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the fifth O site, O is bonded to two equivalent Sr, two La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°.