Materials Data on Ca4CrFe3O10 by Materials Project

Abstract

Ca4CrFe3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cr–O bond distances ranging from 2.00–2.09 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 a cornercorner with one CrO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (1.99 Å) and two longer (2.16 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Cr3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Fe3+ atoms.