DOI: 10.17188/1475832
title: Materials Data on Sr7CaFe4(CoO6)4 by Materials Project

description: Sr7CaFe4(CoO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are two shorter (2.73 Å) and ten longer (2.74 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 four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.76 Å) Sr–O bond lengths. In the third Sr site, 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 FeO6 octahedra, and faces with four CoO6 octahedra. There are nine shorter (2.74 Å) and three longer (2.75 Å) Sr–O bond lengths. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are nine shorter (2.71 Å) and three longer (2.72 Å) Ca–O bond lengths. 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 six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.92 Å) and three longer (1.93 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 two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.98 Å) Co–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with ten OSr4Fe2 octahedra and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the fourth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with five OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OSr3CaFe2 octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with four OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°.