Materials Data on Sr3La2Fe4CoO15 by Materials Project

Abstract

Sr3La2Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m 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 three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.79 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. All Sr–O bond lengths are 2.76 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.82 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 CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.96 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 SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 1.95 Å. Co is bonded to six equivalent O atoms to form CoO6 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 5°. All Co–O bond lengths are 1.92 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 three equivalent Sr, one La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to two Sr, two equivalent La, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.