DOI: 10.17188/1300137
title: Materials Data on Mn3Co3(CuO8)2 by Materials Project

description: Mn3Co3(CuO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.82–1.91 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cu–O bond distances ranging from 1.89–2.02 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cu–O bond distances ranging from 1.92–2.09 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Co+2.33+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co+2.33+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two equivalent Co+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two equivalent Co+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn7+ and one Co+2.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Co+2.33+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.33+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn7+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn7+, one Co+2.33+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn7+ and one Co+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Co+2.33+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn7+ and one Cu2+ atom.