Materials Data on Sr2FeCoO6 by Materials Project

Abstract

Sr2FeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.96 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.97 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the second O site, O is bonded to four equivalent Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr4FeCo octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with eight OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded to four equivalent Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with fourteen OSr4FeCo octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.