Materials Data on Ca2FeCoO5 by Materials Project

Abstract

Ca2FeCoO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two 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 2.33–2.90 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 2.31–2.93 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 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 corners with four equivalent CoO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Co–O bond distances ranging from 1.94–2.18 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Co–O bond distances ranging from 1.88–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Fe3+, and one Co3+ atom.