MnFeBO4 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OMnFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mn(1), one Fe(1), and one B(1) atom.
MnFeBO4 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Mn(1)-O(1) bond length is 2.20 Å. The Mn(1)-O(3) bond length is 2.31 Å. Both Mn(1)-O(2) bond lengths are 2.11 Å. Both Mn(1)-O(4) bond lengths are 2.30 Å. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Fe(1)-O(4) bond length is 2.06 Å. Both Fe(1)-O(3) bond lengths are 2.17 Å. There is one shorter (2.01 Å) and two longer (2.03 Å) Fe(1)-O(1) bond lengths. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(1)-O(2) bond length is 1.35 Å. The B(1)-O(3) bond length is 1.41 Å. The B(1)-O(4) bond length is 1.40 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OMnFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mn(1), one Fe(1), and one B(1) atom.