DOI: 10.17188/1686925
title: Materials Data on Ca6Fe(CoO4)3 by Materials Project

description: Ca6Fe(CoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. All Fe–O bond lengths are 2.08 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one FeO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There is two shorter (1.92 Å) and four longer (1.94 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.04–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form a mixture of distorted edge, face, and corner-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°.