Mn5Fe3O16 is Rutile-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Mn site, Mn(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(4) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(4) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to two equivalent Mn(4) and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(4) atoms.
Mn5Fe3O16 is Rutile-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Mn(1)-O(2) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.99 Å. Both Mn(1)-O(1) bond lengths are 1.96 Å. Both Mn(1)-O(6) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(2)-O(3) bond length is 1.92 Å. The Mn(2)-O(4) bond length is 1.93 Å. Both Mn(2)-O(11) bond lengths are 1.96 Å. Both Mn(2)-O(6) bond lengths are 1.93 Å. In the third Mn site, Mn(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Mn(3)-O(12) bond length is 1.97 Å. The Mn(3)-O(7) bond length is 1.93 Å. Both Mn(3)-O(11) bond lengths are 1.95 Å. Both Mn(3)-O(9) bond lengths are 1.96 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Mn(4)-O(1) bond length is 1.95 Å. The Mn(4)-O(10) bond length is 1.93 Å. The Mn(4)-O(12) bond length is 1.96 Å. The Mn(4)-O(5) bond length is 1.93 Å. The Mn(4)-O(8) bond length is 1.95 Å. The Mn(4)-O(9) bond length is 1.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Fe(1)-O(11) bond length is 1.98 Å. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-O(6) bond length is 2.05 Å. The Fe(1)-O(7) bond length is 1.96 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Fe(2)-O(10) bond length is 1.98 Å. The Fe(2)-O(5) bond length is 1.96 Å. Both Fe(2)-O(1) bond lengths are 1.95 Å. Both Fe(2)-O(9) bond lengths are 2.02 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(4) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(4) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to two equivalent Mn(4) and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(4) atoms.