Materials Data on Zn2CrFe3O8 by Materials Project

CrFe3Zn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cr–O bond lengths are 2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 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 CrO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OZnCrFe2 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 edge and corner-sharing OZnCrFe2 trigonal pyramids.