Li4Ti3Fe2Cu3O16 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 Cu(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. 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 Cu(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-63°. 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 Ti(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. There are two inequivalent Ti sites. In the first Ti site, Ti(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 TiO6 octahedra that share corners with two equivalent Fe(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 Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with four equivalent Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two 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 Ti(2)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Fe site, Fe(2) 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 Cu(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Fe(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 Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Cu site, Cu(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 CuO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ti(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 53-54°. 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(2), one Fe(1), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Fe(1) atom to form distorted OLiTi2Fe tetrahedra that share corners with two equivalent O(4)LiTi2Cu tetrahedra, corners with two equivalent O(6)LiTiFeCu tetrahedra, and edges with two equivalent O(6)LiTiFeCu tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Cu(1) atom to form OLiTi2Cu tetrahedra that share corners with two equivalent O(2)LiTi2Fe tetrahedra and corners with four equivalent O(6)LiTiFeCu tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent Cu(2) atoms to form corner-sharing OLiTiCu2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Fe(1), and one Cu(1) atom to form distorted OLiTiFeCu tetrahedra that share  a cornercorner with one O(2)LiTi2Fe tetrahedra,  a cornercorner with one O(6)LiTiFeCu tetrahedra, corners with two equivalent O(4)LiTi2Cu tetrahedra,  an edgeedge with one O(2)LiTi2Fe tetrahedra, and  an edgeedge with one O(6)LiTiFeCu tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Fe(2) atom. 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 Cu(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(2), and one Cu(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent Cu(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(2), and one Cu(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), and two equivalent Cu(2) atoms to form distorted corner-sharing OLiFeCu2 tetrahedra.
Li4Ti3Fe2Cu3O16 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 Cu(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.98 Å. Both Li(1)-O(9) bond lengths are 1.93 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.82 Å. The Li(2)-O(7) bond length is 2.07 Å. Both Li(2)-O(11) bond lengths are 1.93 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 Cu(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-63°. The Li(3)-O(4) bond length is 1.81 Å. The Li(3)-O(8) bond length is 1.92 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 Ti(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. The Li(4)-O(10) bond length is 1.99 Å. The Li(4)-O(2) bond length is 1.95 Å. Both Li(4)-O(6) bond lengths are 1.97 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(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 TiO6 octahedra that share corners with two equivalent Fe(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 Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(1)-O(11) bond length is 2.05 Å. The Ti(1)-O(2) bond length is 1.98 Å. The Ti(1)-O(3) bond length is 1.97 Å. The Ti(1)-O(4) bond length is 1.96 Å. The Ti(1)-O(6) bond length is 1.93 Å. The Ti(1)-O(7) bond length is 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with four equivalent Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. The Ti(2)-O(10) bond length is 1.98 Å. The Ti(2)-O(5) bond length is 1.99 Å. Both Ti(2)-O(1) bond lengths are 2.06 Å. Both Ti(2)-O(9) bond lengths are 1.91 Å. There are two 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 Ti(2)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Fe(1)-O(2) bond length is 2.17 Å. The Fe(1)-O(8) bond length is 1.99 Å. Both Fe(1)-O(1) bond lengths are 1.99 Å. Both Fe(1)-O(6) bond lengths are 2.11 Å. In the second Fe site, Fe(2) 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 Cu(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Fe(2)-O(12) bond length is 2.13 Å. The Fe(2)-O(7) bond length is 2.08 Å. Both Fe(2)-O(11) bond lengths are 1.99 Å. Both Fe(2)-O(9) bond lengths are 2.09 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Fe(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 Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Cu(1)-O(3) bond length is 2.01 Å. The Cu(1)-O(4) bond length is 1.95 Å. Both Cu(1)-O(11) bond lengths are 2.05 Å. Both Cu(1)-O(6) bond lengths are 2.09 Å. In the second Cu site, Cu(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 CuO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ti(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 53-54°. The Cu(2)-O(1) bond length is 2.07 Å. The Cu(2)-O(10) bond length is 1.94 Å. The Cu(2)-O(12) bond length is 1.97 Å. The Cu(2)-O(5) bond length is 1.92 Å. The Cu(2)-O(8) bond length is 2.00 Å. The Cu(2)-O(9) bond length is 2.15 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(2), one Fe(1), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Fe(1) atom to form distorted OLiTi2Fe tetrahedra that share corners with two equivalent O(4)LiTi2Cu tetrahedra, corners with two equivalent O(6)LiTiFeCu tetrahedra, and edges with two equivalent O(6)LiTiFeCu tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Cu(1) atom to form OLiTi2Cu tetrahedra that share corners with two equivalent O(2)LiTi2Fe tetrahedra and corners with four equivalent O(6)LiTiFeCu tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent Cu(2) atoms to form corner-sharing OLiTiCu2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Fe(1), and one Cu(1) atom to form distorted OLiTiFeCu tetrahedra that share  a cornercorner with one O(2)LiTi2Fe tetrahedra,  a cornercorner with one O(6)LiTiFeCu tetrahedra, corners with two equivalent O(4)LiTi2Cu tetrahedra,  an edgeedge with one O(2)LiTi2Fe tetrahedra, and  an edgeedge with one O(6)LiTiFeCu tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Fe(2) atom. 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 Cu(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(2), and one Cu(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent Cu(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(2), and one Cu(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), and two equivalent Cu(2) atoms to form distorted corner-sharing OLiFeCu2 tetrahedra.