Materials Data on Mn3Cr3(CoO8)2 by Materials Project

Abstract

Cr3Mn3(CoO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 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 50°. There are a spread of Cr–O bond distances ranging from 1.85–2.01 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.87–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr6+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr6+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Mn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn2+, and one Co4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr6+ and one Co4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn2+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Co4+ atom.