Materials Data on Y2VFeO6 by Materials Project

Abstract

Y2VFeO6 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 2.25–2.74 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one V3+, and one Fe3+ atom to form distorted corner-sharing OY2VFe trigonal pyramids.