Materials Data on Zn2Cr3FeO8 by Materials Project

Abstract

Cr3FeZn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m 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 FeO6 octahedra, and edges with four equivalent CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Fe–O bond lengths are 2.05 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.00 Å) and one longer (2.03 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted OZnCr3 trigonal pyramids that share corners with twelve OZnCr3 trigonal pyramids and edges with three equivalent OZnCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Cr3+, one Fe3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCr2Fe trigonal pyramids.