Materials Data on Mn5Fe3O16 by Materials Project

Abstract

Mn5Fe3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mn+4.60+ sites. In the first Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 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 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 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, edges with two equivalent FeO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 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 and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.60+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.60+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.60+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.60+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.60+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.60+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+4.60+ and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.60+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.60+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.60+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.60+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.60+ atoms.