DOI: 10.17188/1475867
title: Materials Data on BaSr7Fe6(CoO12)2 by Materials Project

description: BaSr7Fe6(CoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.84 Å. There are five 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 BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 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 six FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. 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 BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form distorted OBaSr3Fe2 octahedra that share corners with twelve OBaSr3Co2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OBaSr3Fe2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBaSr3Fe2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the eighth O site, O is bonded in a distorted linear geometry to four Sr, one Fe, and one Co atom. In the ninth O site, O is bonded to one Ba, three Sr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O site, O is bonded to one Ba, three Sr, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°.