Materials Data on Mn3CoO8 by Materials Project

Abstract

Mn3CoO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.91 Å) and four longer (1.94 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–O bond lengths are 1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn4+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms.