DOI: 10.17188/1301181
title: Materials Data on Mn2Fe3Co3O16 by Materials Project

description: Mn2Fe3Co3O16 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 CoO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.08 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 MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.88–1.90 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Fe3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Fe3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+ and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+ and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Fe3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Fe3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn7+ and two equivalent Fe3+ atoms.