Mn3Fe8CuO16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1) and three equivalent O(4) atoms to form MnO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with six equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the second Mn site, Mn(2) is bonded to one O(6) and three equivalent O(7) atoms to form MnO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with six equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third Mn site, Mn(3) is bonded to one O(5) and three equivalent O(8) atoms to form MnO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with six equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent Mn(3)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with four equivalent Fe(4)O6 octahedra. Cu(1) is bonded to one O(2) and three equivalent O(3) atoms to form CuO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with six equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Fe(3) atoms to form distorted OMnFe3 trigonal pyramids that share corners with three equivalent O(5)MnFe3 tetrahedra, corners with three equivalent O(4)MnFe3 trigonal pyramids, corners with six equivalent O(7)MnFe3 trigonal pyramids, and edges with three equivalent O(3)Fe3Cu trigonal pyramids. In the second O site, O(2) is bonded to three equivalent Fe(4) and one Cu(1) atom to form distorted OFe3Cu trigonal pyramids that share corners with three equivalent O(3)Fe3Cu trigonal pyramids, corners with three equivalent O(6)MnFe3 trigonal pyramids, corners with six equivalent O(8)MnFe3 trigonal pyramids, and edges with three equivalent O(4)MnFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), two equivalent Fe(3), and one Cu(1) atom to form distorted OFe3Cu trigonal pyramids that share corners with two equivalent O(5)MnFe3 tetrahedra,  a cornercorner with one O(2)Fe3Cu trigonal pyramid, corners with two equivalent O(3)Fe3Cu trigonal pyramids, corners with three equivalent O(8)MnFe3 trigonal pyramids, corners with four equivalent O(7)MnFe3 trigonal pyramids,  an edgeedge with one O(1)MnFe3 trigonal pyramid, and edges with two equivalent O(3)Fe3Cu trigonal pyramids. In the fourth O site, O(4) is bonded to one Mn(1), one Fe(2), and two equivalent Fe(4) atoms to form distorted OMnFe3 trigonal pyramids that share  a cornercorner with one O(1)MnFe3 trigonal pyramid, corners with two equivalent O(4)MnFe3 trigonal pyramids, corners with two equivalent O(6)MnFe3 trigonal pyramids, corners with three equivalent O(7)MnFe3 trigonal pyramids, corners with four equivalent O(8)MnFe3 trigonal pyramids,  an edgeedge with one O(2)Fe3Cu trigonal pyramid, and edges with two equivalent O(4)MnFe3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Mn(3) and three equivalent Fe(3) atoms to form distorted OMnFe3 tetrahedra that share corners with three equivalent O(1)MnFe3 trigonal pyramids, corners with three equivalent O(8)MnFe3 trigonal pyramids, corners with six equivalent O(3)Fe3Cu trigonal pyramids, and edges with three equivalent O(7)MnFe3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mn(2) and three equivalent Fe(4) atoms to form distorted OMnFe3 trigonal pyramids that share corners with three equivalent O(2)Fe3Cu trigonal pyramids, corners with three equivalent O(7)MnFe3 trigonal pyramids, corners with six equivalent O(4)MnFe3 trigonal pyramids, and edges with three equivalent O(8)MnFe3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Mn(2), one Fe(2), and two equivalent Fe(3) atoms to form distorted OMnFe3 trigonal pyramids that share  a cornercorner with one O(6)MnFe3 trigonal pyramid, corners with two equivalent O(1)MnFe3 trigonal pyramids, corners with two equivalent O(7)MnFe3 trigonal pyramids, corners with three equivalent O(4)MnFe3 trigonal pyramids, corners with four equivalent O(3)Fe3Cu trigonal pyramids,  an edgeedge with one O(5)MnFe3 tetrahedra, and edges with two equivalent O(7)MnFe3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mn(3), one Fe(1), and two equivalent Fe(4) atoms to form distorted OMnFe3 trigonal pyramids that share  a cornercorner with one O(5)MnFe3 tetrahedra, corners with two equivalent O(2)Fe3Cu trigonal pyramids, corners with two equivalent O(8)MnFe3 trigonal pyramids, corners with three equivalent O(3)Fe3Cu trigonal pyramids, corners with four equivalent O(4)MnFe3 trigonal pyramids,  an edgeedge with one O(6)MnFe3 trigonal pyramid, and edges with two equivalent O(8)MnFe3 trigonal pyramids.
Mn3Fe8CuO16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1) and three equivalent O(4) atoms to form MnO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with six equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. The Mn(1)-O(1) bond length is 2.09 Å. All Mn(1)-O(4) bond lengths are 2.08 Å. In the second Mn site, Mn(2) is bonded to one O(6) and three equivalent O(7) atoms to form MnO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with six equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. The Mn(2)-O(6) bond length is 2.08 Å. All Mn(2)-O(7) bond lengths are 2.07 Å. In the third Mn site, Mn(3) is bonded to one O(5) and three equivalent O(8) atoms to form MnO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with six equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. The Mn(3)-O(5) bond length is 2.07 Å. All Mn(3)-O(8) bond lengths are 2.08 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent Mn(3)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. All Fe(1)-O(3) bond lengths are 2.07 Å. All Fe(1)-O(8) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. All Fe(2)-O(4) bond lengths are 2.05 Å. All Fe(2)-O(7) bond lengths are 2.05 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The Fe(3)-O(1) bond length is 2.05 Å. The Fe(3)-O(5) bond length is 2.04 Å. Both Fe(3)-O(3) bond lengths are 2.07 Å. Both Fe(3)-O(7) bond lengths are 2.06 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with four equivalent Fe(4)O6 octahedra. The Fe(4)-O(2) bond length is 2.07 Å. The Fe(4)-O(6) bond length is 2.07 Å. Both Fe(4)-O(4) bond lengths are 2.06 Å. Both Fe(4)-O(8) bond lengths are 2.05 Å. Cu(1) is bonded to one O(2) and three equivalent O(3) atoms to form CuO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with six equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. The Cu(1)-O(2) bond length is 2.03 Å. All Cu(1)-O(3) bond lengths are 2.03 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Fe(3) atoms to form distorted OMnFe3 trigonal pyramids that share corners with three equivalent O(5)MnFe3 tetrahedra, corners with three equivalent O(4)MnFe3 trigonal pyramids, corners with six equivalent O(7)MnFe3 trigonal pyramids, and edges with three equivalent O(3)Fe3Cu trigonal pyramids. In the second O site, O(2) is bonded to three equivalent Fe(4) and one Cu(1) atom to form distorted OFe3Cu trigonal pyramids that share corners with three equivalent O(3)Fe3Cu trigonal pyramids, corners with three equivalent O(6)MnFe3 trigonal pyramids, corners with six equivalent O(8)MnFe3 trigonal pyramids, and edges with three equivalent O(4)MnFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), two equivalent Fe(3), and one Cu(1) atom to form distorted OFe3Cu trigonal pyramids that share corners with two equivalent O(5)MnFe3 tetrahedra,  a cornercorner with one O(2)Fe3Cu trigonal pyramid, corners with two equivalent O(3)Fe3Cu trigonal pyramids, corners with three equivalent O(8)MnFe3 trigonal pyramids, corners with four equivalent O(7)MnFe3 trigonal pyramids,  an edgeedge with one O(1)MnFe3 trigonal pyramid, and edges with two equivalent O(3)Fe3Cu trigonal pyramids. In the fourth O site, O(4) is bonded to one Mn(1), one Fe(2), and two equivalent Fe(4) atoms to form distorted OMnFe3 trigonal pyramids that share  a cornercorner with one O(1)MnFe3 trigonal pyramid, corners with two equivalent O(4)MnFe3 trigonal pyramids, corners with two equivalent O(6)MnFe3 trigonal pyramids, corners with three equivalent O(7)MnFe3 trigonal pyramids, corners with four equivalent O(8)MnFe3 trigonal pyramids,  an edgeedge with one O(2)Fe3Cu trigonal pyramid, and edges with two equivalent O(4)MnFe3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Mn(3) and three equivalent Fe(3) atoms to form distorted OMnFe3 tetrahedra that share corners with three equivalent O(1)MnFe3 trigonal pyramids, corners with three equivalent O(8)MnFe3 trigonal pyramids, corners with six equivalent O(3)Fe3Cu trigonal pyramids, and edges with three equivalent O(7)MnFe3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mn(2) and three equivalent Fe(4) atoms to form distorted OMnFe3 trigonal pyramids that share corners with three equivalent O(2)Fe3Cu trigonal pyramids, corners with three equivalent O(7)MnFe3 trigonal pyramids, corners with six equivalent O(4)MnFe3 trigonal pyramids, and edges with three equivalent O(8)MnFe3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Mn(2), one Fe(2), and two equivalent Fe(3) atoms to form distorted OMnFe3 trigonal pyramids that share  a cornercorner with one O(6)MnFe3 trigonal pyramid, corners with two equivalent O(1)MnFe3 trigonal pyramids, corners with two equivalent O(7)MnFe3 trigonal pyramids, corners with three equivalent O(4)MnFe3 trigonal pyramids, corners with four equivalent O(3)Fe3Cu trigonal pyramids,  an edgeedge with one O(5)MnFe3 tetrahedra, and edges with two equivalent O(7)MnFe3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mn(3), one Fe(1), and two equivalent Fe(4) atoms to form distorted OMnFe3 trigonal pyramids that share  a cornercorner with one O(5)MnFe3 tetrahedra, corners with two equivalent O(2)Fe3Cu trigonal pyramids, corners with two equivalent O(8)MnFe3 trigonal pyramids, corners with three equivalent O(3)Fe3Cu trigonal pyramids, corners with four equivalent O(4)MnFe3 trigonal pyramids,  an edgeedge with one O(6)MnFe3 trigonal pyramid, and edges with two equivalent O(8)MnFe3 trigonal pyramids.