Materials Data on FeCo3O8 by Materials Project

Abstract

FeCo3O8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.95 Å) and three longer (2.06 Å) Fe–O bond lengths. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.85–1.89 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms.