Materials Data on ZnCr4CoO8 by Materials Project

Abstract

Cr4CoZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Co–O bond lengths are 2.00 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Co2+ atom to form distorted OCr3Co trigonal pyramids that share corners with twelve OZnCr3 trigonal pyramids and edges with three equivalent OCr3Co trigonal pyramids.