Materials Data on Mn2Cr3FeO8 by Materials Project

Abstract

Cr3Mn2FeO8 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 MnO4 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) Cr–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are one shorter (2.07 Å) and three longer (2.08 Å) Mn–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with twelve OMnCr3 trigonal pyramids and edges with three equivalent OMnCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Cr3+, one Mn2+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMnCr2Fe trigonal pyramids.