Mn3Fe3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form MnO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mn(1), one Fe(1), and one Fe(2) atom to form distorted OMn2Fe2 trigonal pyramids that share corners with four equivalent O(2)Mn2Fe2 tetrahedra,  a cornercorner with one O(1)Mn2Fe2 trigonal pyramid, corners with five equivalent O(4)Mn3Fe trigonal pyramids, and  an edgeedge with one O(1)Mn2Fe2 trigonal pyramid. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), and two equivalent Fe(1) atoms to form distorted OMn2Fe2 tetrahedra that share  a cornercorner with one O(2)Mn2Fe2 tetrahedra, corners with two equivalent O(4)Mn3Fe trigonal pyramids, corners with four equivalent O(1)Mn2Fe2 trigonal pyramids,  an edgeedge with one O(2)Mn2Fe2 tetrahedra, and edges with two equivalent O(4)Mn3Fe trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Mn(2), two equivalent Mn(1), and one Fe(1) atom to form distorted OMn3Fe trigonal pyramids that share corners with two equivalent O(2)Mn2Fe2 tetrahedra,  a cornercorner with one O(4)Mn3Fe trigonal pyramid, corners with five equivalent O(1)Mn2Fe2 trigonal pyramids, edges with two equivalent O(2)Mn2Fe2 tetrahedra, and  an edgeedge with one O(4)Mn3Fe trigonal pyramid.
Mn3Fe3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The Mn(1)-O(2) bond length is 1.95 Å. The Mn(1)-O(3) bond length is 1.95 Å. Both Mn(1)-O(1) bond lengths are 2.10 Å. Both Mn(1)-O(4) bond lengths are 2.10 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form MnO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. Both Mn(2)-O(2) bond lengths are 2.08 Å. Both Mn(2)-O(4) bond lengths are 2.02 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 1.94 Å. Both Fe(1)-O(2) bond lengths are 2.04 Å. Both Fe(1)-O(3) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. Both Fe(2)-O(1) bond lengths are 2.00 Å. Both Fe(2)-O(3) bond lengths are 2.08 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mn(1), one Fe(1), and one Fe(2) atom to form distorted OMn2Fe2 trigonal pyramids that share corners with four equivalent O(2)Mn2Fe2 tetrahedra,  a cornercorner with one O(1)Mn2Fe2 trigonal pyramid, corners with five equivalent O(4)Mn3Fe trigonal pyramids, and  an edgeedge with one O(1)Mn2Fe2 trigonal pyramid. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), and two equivalent Fe(1) atoms to form distorted OMn2Fe2 tetrahedra that share  a cornercorner with one O(2)Mn2Fe2 tetrahedra, corners with two equivalent O(4)Mn3Fe trigonal pyramids, corners with four equivalent O(1)Mn2Fe2 trigonal pyramids,  an edgeedge with one O(2)Mn2Fe2 tetrahedra, and edges with two equivalent O(4)Mn3Fe trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Mn(2), two equivalent Mn(1), and one Fe(1) atom to form distorted OMn3Fe trigonal pyramids that share corners with two equivalent O(2)Mn2Fe2 tetrahedra,  a cornercorner with one O(4)Mn3Fe trigonal pyramid, corners with five equivalent O(1)Mn2Fe2 trigonal pyramids, edges with two equivalent O(2)Mn2Fe2 tetrahedra, and  an edgeedge with one O(4)Mn3Fe trigonal pyramid.