DOI: 10.17188/1672133
title: Materials Data on Mn3Fe2Co3O16 by Materials Project

description: Mn3Fe2Co3O16 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 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 CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 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, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 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 Co–O bond distances ranging from 1.86–1.91 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.85–1.92 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Fe3+, and one Co+3.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two Co+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+ and two Co+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+ and two Co+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Co+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Fe3+, and one Co+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Fe3+, and one Co+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Fe3+, and one Co+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Co+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+5.33+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Fe3+, and one Co+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Fe3+, and one Co+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Co+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Fe3+, and one Co+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Fe3+, and one Co+3.33+ atom.