Materials Data on MnFeBO4 by Materials Project

Abstract

MnFeBO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mn–O bond distances ranging from 2.11–2.31 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 three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom.