DOI: 10.17188/1682142
title: Materials Data on Ca12FeCo7O24 by Materials Project

description: Ca12FeCo7O24 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight 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 2.32–2.59 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 2.36–2.59 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 2.31–2.57 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 2.36–2.61 Å. In the fifth 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 2.35–2.60 Å. In the sixth 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 2.31–2.59 Å. In the seventh 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 2.31–2.58 Å. In the eighth 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 2.36–2.61 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. There are five 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 five shorter (1.94 Å) and one longer (1.95 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.02 Å. In the third 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 2.07–2.09 Å. In the fourth 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 2.06–2.08 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 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 a mixture of distorted corner, edge, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form a mixture of distorted corner, edge, and face-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the seventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the tenth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twelfth 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 OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–67°.