DOI: 10.17188/1725139
title: Materials Data on BaMn3Fe3O11 by Materials Project

description: BaMn3Fe3O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six MnO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.01 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 four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six MnO6 octahedra, corners with six FeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Fe–O bond distances ranging from 1.89–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Mn+3.67+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Mn+3.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Mn+3.67+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Mn+3.67+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.67+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.67+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe3+ atoms.