Li4Ti2Fe3Cu3O16 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 Ti(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. 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 Ti(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 57-66°. 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 Ti(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 57-66°. 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 Ti(1)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted TiO6 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 50-54°. In the second Ti site, Ti(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 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 47-54°. 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 Ti(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 Ti(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 47°. 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 Ti(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 Ti(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 50-51°. 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 Ti(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 Ti(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 54°. 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 Ti(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 Ti(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 54°. 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 Ti(1), one Fe(2), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Cu(1) atoms to form distorted corner-sharing OLiTiCu2 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Cu(1) atoms. 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 OLiFe2Cu tetrahedra that share corners with two equivalent O(12)LiTiFe2 tetrahedra and corners with four equivalent O(9)LiTiFeCu trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(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 Ti(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 Ti(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Fe(2), and one Cu(2) atom to form distorted OLiTiFeCu trigonal pyramids that share  a cornercorner with one O(12)LiTiFe2 tetrahedra, corners with two equivalent O(5)LiFe2Cu tetrahedra,  a cornercorner with one O(9)LiTiFeCu trigonal pyramid,  an edgeedge with one O(12)LiTiFe2 tetrahedra, and  an edgeedge with one O(9)LiTiFeCu trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Fe(2), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(1), and one Cu(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), and two equivalent Fe(2) atoms to form distorted OLiTiFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Cu tetrahedra, corners with two equivalent O(9)LiTiFeCu trigonal pyramids, and edges with two equivalent O(9)LiTiFeCu trigonal pyramids.
Li4Ti2Fe3Cu3O16 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 Ti(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Li(1)-O(12) bond length is 1.94 Å. The Li(1)-O(3) bond length is 2.03 Å. Both Li(1)-O(9) bond lengths are 1.99 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 Ti(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 57-66°. The Li(2)-O(5) bond length is 1.82 Å. The Li(2)-O(7) bond length is 1.93 Å. Both Li(2)-O(11) bond lengths are 1.97 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 Ti(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 57-66°. The Li(3)-O(4) bond length is 1.82 Å. The Li(3)-O(8) bond length is 2.01 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 Ti(1)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. The Li(4)-O(10) bond length is 2.02 Å. The Li(4)-O(2) bond length is 2.00 Å. Both Li(4)-O(6) bond lengths are 1.96 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted TiO6 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 50-54°. The Ti(1)-O(2) bond length is 2.13 Å. The Ti(1)-O(8) bond length is 1.89 Å. Both Ti(1)-O(1) bond lengths are 1.95 Å. Both Ti(1)-O(6) bond lengths are 2.09 Å. In the second Ti site, Ti(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 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 47-54°. The Ti(2)-O(12) bond length is 2.06 Å. The Ti(2)-O(7) bond length is 2.00 Å. Both Ti(2)-O(11) bond lengths are 1.90 Å. Both Ti(2)-O(9) bond lengths are 2.13 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 Ti(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 Ti(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 47°. The Fe(1)-O(3) bond length is 2.01 Å. The Fe(1)-O(4) bond length is 1.99 Å. Both Fe(1)-O(11) bond lengths are 2.06 Å. Both Fe(1)-O(6) bond lengths are 2.01 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 Ti(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 Ti(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 50-51°. The Fe(2)-O(1) bond length is 2.06 Å. The Fe(2)-O(10) bond length is 2.00 Å. The Fe(2)-O(12) bond length is 2.01 Å. The Fe(2)-O(5) bond length is 1.98 Å. The Fe(2)-O(8) bond length is 2.11 Å. The Fe(2)-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 Ti(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 Ti(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 54°. The Cu(1)-O(11) bond length is 2.18 Å. The Cu(1)-O(2) bond length is 2.01 Å. The Cu(1)-O(3) bond length is 1.92 Å. The Cu(1)-O(4) bond length is 1.91 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 Ti(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 Ti(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 54°. The Cu(2)-O(10) bond length is 1.90 Å. The Cu(2)-O(5) bond length is 1.88 Å. Both Cu(2)-O(1) bond lengths are 2.10 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 Ti(1), one Fe(2), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Cu(1) atoms to form distorted corner-sharing OLiTiCu2 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Cu(1) atoms. 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 OLiFe2Cu tetrahedra that share corners with two equivalent O(12)LiTiFe2 tetrahedra and corners with four equivalent O(9)LiTiFeCu trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(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 Ti(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 Ti(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Fe(2), and one Cu(2) atom to form distorted OLiTiFeCu trigonal pyramids that share  a cornercorner with one O(12)LiTiFe2 tetrahedra, corners with two equivalent O(5)LiFe2Cu tetrahedra,  a cornercorner with one O(9)LiTiFeCu trigonal pyramid,  an edgeedge with one O(12)LiTiFe2 tetrahedra, and  an edgeedge with one O(9)LiTiFeCu trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Fe(2), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(1), and one Cu(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), and two equivalent Fe(2) atoms to form distorted OLiTiFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Cu tetrahedra, corners with two equivalent O(9)LiTiFeCu trigonal pyramids, and edges with two equivalent O(9)LiTiFeCu trigonal pyramids.