Mn3FeO8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms.
Mn3FeO8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Mn(1)-O(3) bond length is 1.93 Å. The Mn(1)-O(4) bond length is 1.93 Å. Both Mn(1)-O(1) bond lengths are 1.94 Å. Both Mn(1)-O(2) bond lengths are 1.93 Å. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Fe(1)-O(1) bond lengths are 1.96 Å. All Fe(1)-O(2) bond lengths are 2.06 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms.