DOI: 10.17188/1298957
title: Materials Data on Mn9(FeO6)4 by Materials Project

description: Mn9(FeO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are four 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 FeO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.93 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn4+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn4+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn4+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn4+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn4+ and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn4+ and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two Fe3+ atoms.