Materials Data on Cr2FeO4 by Materials Project

Abstract

FeCr2O4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are three shorter (2.02 Å) and three longer (2.05 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 2.03–2.10 Å. Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCr3Fe tetrahedra. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCr3Fe tetrahedra.