Li4Fe5Cu3O16 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(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with four equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. 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(4)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-64°. 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 trigonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. 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(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Fe site, Fe(2) 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 Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(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 third Fe site, Fe(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the fourth Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Fe(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 Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-52°. 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 Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)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 53°. 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 Fe(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 Fe(3)O6 octahedra, edges with four equivalent Fe(4)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. 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 Fe(1), one Fe(4), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), one Fe(1), and two equivalent Cu(1) atoms to form distorted OLiFeCu2 tetrahedra that share corners with two equivalent O(4)LiFeCu2 tetrahedra,  a cornercorner with one O(10)LiFe2Cu trigonal pyramid, and  an edgeedge with one O(3)LiFeCu2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Fe(2), and two equivalent Cu(1) atoms to form distorted OLiFeCu2 trigonal pyramids that share corners with three equivalent O(4)LiFeCu2 tetrahedra,  a cornercorner with one O(12)LiFe3 trigonal pyramid, and  an edgeedge with one O(2)LiFeCu2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Fe(2), 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(4), and one Cu(2) atom to form distorted OLiFe2Cu tetrahedra that share corners with two equivalent O(12)LiFe3 trigonal pyramids and corners with three equivalent O(10)LiFe2Cu trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), 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 Fe(3), 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 Fe(1), and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Cu(2) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Fe(4), and one Cu(2) atom to form distorted OLiFe2Cu trigonal pyramids that share  a cornercorner with one O(2)LiFeCu2 tetrahedra, corners with three equivalent O(5)LiFe2Cu tetrahedra, and  an edgeedge with one O(12)LiFe3 trigonal pyramid. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Cu(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(3), and two equivalent Fe(4) atoms to form distorted OLiFe3 trigonal pyramids that share corners with two equivalent O(5)LiFe2Cu tetrahedra,  a cornercorner with one O(3)LiFeCu2 trigonal pyramid, and  an edgeedge with one O(10)LiFe2Cu trigonal pyramid.
Li4Fe5Cu3O16 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(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with four equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Li(1)-O(12) bond length is 1.92 Å. The Li(1)-O(3) bond length is 2.01 Å. Both Li(1)-O(9) bond lengths are 1.96 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(4)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-64°. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(7) bond length is 1.92 Å. Both Li(2)-O(11) bond lengths are 1.96 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 trigonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. The Li(3)-O(4) bond length is 1.81 Å. The Li(3)-O(8) bond length is 1.98 Å. Both Li(3)-O(1) bond lengths are 1.94 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(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(4)-O(10) bond length is 2.00 Å. The Li(4)-O(2) bond length is 1.96 Å. Both Li(4)-O(6) bond lengths are 1.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Fe(1)-O(2) bond length is 2.11 Å. The Fe(1)-O(8) bond length is 2.03 Å. Both Fe(1)-O(1) bond lengths are 1.98 Å. Both Fe(1)-O(6) bond lengths are 2.05 Å. In the second Fe site, Fe(2) 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 Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(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(2)-O(3) bond length is 2.01 Å. The Fe(2)-O(4) bond length is 2.00 Å. Both Fe(2)-O(11) bond lengths are 1.97 Å. Both Fe(2)-O(6) bond lengths are 1.95 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Fe(3)-O(12) bond length is 2.09 Å. The Fe(3)-O(7) bond length is 2.00 Å. Both Fe(3)-O(11) bond lengths are 2.01 Å. Both Fe(3)-O(9) bond lengths are 2.06 Å. In the fourth Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Fe(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 Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-52°. The Fe(4)-O(1) bond length is 2.05 Å. The Fe(4)-O(10) bond length is 1.99 Å. The Fe(4)-O(12) bond length is 1.99 Å. The Fe(4)-O(5) bond length is 1.98 Å. The Fe(4)-O(8) bond length is 2.01 Å. The Fe(4)-O(9) bond length is 2.01 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 Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)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 53°. The Cu(1)-O(11) bond length is 2.13 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 1.91 Å. The Cu(1)-O(4) bond length is 1.90 Å. The Cu(1)-O(6) bond length is 2.09 Å. The Cu(1)-O(7) bond length is 1.99 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 Fe(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 Fe(3)O6 octahedra, edges with four equivalent Fe(4)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. The Cu(2)-O(10) bond length is 1.93 Å. The Cu(2)-O(5) bond length is 1.90 Å. Both Cu(2)-O(1) bond lengths are 2.04 Å. Both Cu(2)-O(9) bond lengths are 2.03 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 Fe(1), one Fe(4), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), one Fe(1), and two equivalent Cu(1) atoms to form distorted OLiFeCu2 tetrahedra that share corners with two equivalent O(4)LiFeCu2 tetrahedra,  a cornercorner with one O(10)LiFe2Cu trigonal pyramid, and  an edgeedge with one O(3)LiFeCu2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Fe(2), and two equivalent Cu(1) atoms to form distorted OLiFeCu2 trigonal pyramids that share corners with three equivalent O(4)LiFeCu2 tetrahedra,  a cornercorner with one O(12)LiFe3 trigonal pyramid, and  an edgeedge with one O(2)LiFeCu2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Fe(2), 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(4), and one Cu(2) atom to form distorted OLiFe2Cu tetrahedra that share corners with two equivalent O(12)LiFe3 trigonal pyramids and corners with three equivalent O(10)LiFe2Cu trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), 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 Fe(3), 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 Fe(1), and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Cu(2) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Fe(4), and one Cu(2) atom to form distorted OLiFe2Cu trigonal pyramids that share  a cornercorner with one O(2)LiFeCu2 tetrahedra, corners with three equivalent O(5)LiFe2Cu tetrahedra, and  an edgeedge with one O(12)LiFe3 trigonal pyramid. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Cu(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(3), and two equivalent Fe(4) atoms to form distorted OLiFe3 trigonal pyramids that share corners with two equivalent O(5)LiFe2Cu tetrahedra,  a cornercorner with one O(3)LiFeCu2 trigonal pyramid, and  an edgeedge with one O(10)LiFe2Cu trigonal pyramid.