DOI: 10.17188/1301392
title: Materials Data on Mn3Cr2Co3O16 by Materials Project

description: Cr2Mn3Co3O16 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, 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 50–52°. There are a spread of Cr–O bond distances ranging from 1.87–1.97 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 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 51–52°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.91 Å) and four longer (1.93 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.86–1.90 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 Mn+3.67+, and one Co3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+ and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+3.67+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn+3.67+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn+3.67+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+3.67+ and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn+3.67+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Mn+3.67+ atoms.