Materials Data on Y2CrFeO6 by Materials Project

Abstract

Y2CrFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+, one Cr3+, and one Fe3+ atom to form distorted corner-sharing OY2CrFe trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Cr3+, and one Fe3+ atom.