Materials Data on ZnCrFeO4 by Materials Project

Abstract

ZnCrFeO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.00 Å) and two longer (2.02 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr3+, one Fe3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Cr3+, two equivalent Fe3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCrFe2 trigonal pyramids.