DOI: 10.17188/1300266
title: Materials Data on MnFeBO4 by Materials Project

description: MnFeBO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 58–65°. There are a spread of Mn–O bond distances ranging from 2.09–2.29 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 54–64°. There are a spread of Mn–O bond distances ranging from 2.02–2.29 Å. In the third 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 59–61°. There are a spread of Mn–O bond distances ranging from 2.00–2.25 Å. In the fourth 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 58–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.24 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 three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.22 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 54–61°. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the third 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 59–64°. There are a spread of Fe–O bond distances ranging from 2.09–2.16 Å. In the fourth 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 58–65°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. 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 1.36–1.43 Å. In the third 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 1.36–1.43 Å. In the fourth 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of corner and edge-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 4-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 in a 4-coordinate geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMnFe3 tetrahedra. In the ninth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with two equivalent OMn2FeB tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, and edges with two equivalent OMnFe3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent Mn2+, one Fe3+, and one B3+ atom to form distorted corner-sharing OMn2FeB tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form OMnFe3 tetrahedra that share corners with three OMn2FeB tetrahedra and edges with two equivalent OMnFe3 tetrahedra.