DOI: 10.17188/1476000
title: Materials Data on SrCa7Fe2(CoO4)6 by Materials Project

description: SrCa7Fe2(CoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.74 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.74 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.73 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.60–2.72 Å. In the fifth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. 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 SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.92 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 FeO6 octahedra, corners with four CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ca, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with seven OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Ca and two equivalent Fe atoms to form distorted OCa4Fe2 octahedra that share corners with ten OSrCa3Co2 octahedra, edges with four equivalent OCa4Co2 octahedra, and faces with eight OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to one Sr, three Ca, and two equivalent Fe atoms to form distorted OSrCa3Fe2 octahedra that share corners with fourteen OCa4Fe2 octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with eight OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventh O site, O is bonded to four Ca and two equivalent Co atoms to form distorted OCa4Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with two equivalent OCa4Fe2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O site, O is bonded to one Sr, three Ca, and two equivalent Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3Fe2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Ca and two equivalent Co atoms. In the tenth O site, O is bonded to one Sr, three Ca, and two equivalent Co atoms to form distorted OSrCa3Co2 octahedra that share corners with twenty OCa4FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four equivalent OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.