Li4Mn2Fe3Cu3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are two 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 Cu(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Mn site, Mn(2) 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 Fe(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) 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 FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are two inequivalent Cu sites. In the first Cu site, Cu(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 CuO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Cu site, Cu(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CuO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. 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 rectangular see-saw-like geometry to one Li(3), one Mn(1), one Fe(2), and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Fe(1), and two equivalent Cu(1) atoms to form distorted corner-sharing OLiFeCu2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), one Fe(1), and two equivalent Cu(1) atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(2), and one Cu(2) atom to form corner-sharing OLiFe2Cu tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Fe(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Cu(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Fe(2), and one Cu(2) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Fe(2), and one Cu(2) atom to form distorted corner-sharing OLiFe2Cu trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Fe(1), and one Cu(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Fe(2) atoms.
Li4Mn2Fe3Cu3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(1)-O(12) bond length is 1.91 Å. The Li(1)-O(3) bond length is 1.97 Å. Both Li(1)-O(9) bond lengths are 1.97 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. The Li(2)-O(5) bond length is 1.79 Å. The Li(2)-O(7) bond length is 1.93 Å. Both Li(2)-O(11) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. The Li(3)-O(4) bond length is 1.79 Å. The Li(3)-O(8) bond length is 2.04 Å. Both Li(3)-O(1) bond lengths are 1.95 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(4)-O(10) bond length is 1.95 Å. The Li(4)-O(2) bond length is 1.98 Å. Both Li(4)-O(6) bond lengths are 1.94 Å. There are two 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 Cu(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Mn(1)-O(2) bond length is 1.96 Å. The Mn(1)-O(8) bond length is 1.96 Å. Both Mn(1)-O(1) bond lengths are 1.96 Å. Both Mn(1)-O(6) bond lengths are 1.96 Å. In the second Mn site, Mn(2) 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 Fe(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. The Mn(2)-O(12) bond length is 1.97 Å. The Mn(2)-O(7) bond length is 1.96 Å. Both Mn(2)-O(11) bond lengths are 1.97 Å. Both Mn(2)-O(9) bond lengths are 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 1.97 Å. Both Fe(1)-O(11) bond lengths are 2.03 Å. Both Fe(1)-O(6) bond lengths are 2.03 Å. In the second Fe site, Fe(2) 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 FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Fe(2)-O(1) bond length is 2.03 Å. The Fe(2)-O(10) bond length is 1.96 Å. The Fe(2)-O(12) bond length is 2.02 Å. The Fe(2)-O(5) bond length is 1.96 Å. The Fe(2)-O(8) bond length is 2.04 Å. The Fe(2)-O(9) bond length is 2.05 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(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 CuO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Cu(1)-O(11) bond length is 2.07 Å. The Cu(1)-O(2) bond length is 2.03 Å. The Cu(1)-O(3) bond length is 1.90 Å. The Cu(1)-O(4) bond length is 1.89 Å. The Cu(1)-O(6) bond length is 2.03 Å. The Cu(1)-O(7) bond length is 2.05 Å. In the second Cu site, Cu(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CuO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Cu(2)-O(10) bond length is 1.90 Å. The Cu(2)-O(5) bond length is 1.89 Å. Both Cu(2)-O(1) bond lengths are 2.08 Å. Both Cu(2)-O(9) bond lengths are 2.05 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Fe(2), and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Fe(1), and two equivalent Cu(1) atoms to form distorted corner-sharing OLiFeCu2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), one Fe(1), and two equivalent Cu(1) atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(2), and one Cu(2) atom to form corner-sharing OLiFe2Cu tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Fe(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Cu(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Fe(2), and one Cu(2) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Fe(2), and one Cu(2) atom to form distorted corner-sharing OLiFe2Cu trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Fe(1), and one Cu(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Fe(2) atoms.