Li4Mn5Cu3O16 is Hausmannite-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 Mn(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. 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 Mn(4)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-67°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. 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 Mn(2)O6 octahedra, corners with two equivalent Mn(4)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 54-66°. There are four 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 Mn(4)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(1)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 47°. In the third Mn site, Mn(3) 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 Mn(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 Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fourth Mn site, Mn(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 MnO6 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(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. 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 distorted CuO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(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 range from 52-53°. 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 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(3)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. 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 Mn(1), one Mn(4), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(1), and two equivalent Cu(1) atoms to form distorted OLiMnCu2 tetrahedra that share corners with two equivalent O(4)LiMnCu2 tetrahedra, corners with two equivalent O(6)LiMn2Cu trigonal pyramids,  an edgeedge with one O(3)LiMnCu2 tetrahedra, and edges with two equivalent O(6)LiMn2Cu trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Mn(2), and two equivalent Cu(1) atoms to form distorted OLiMnCu2 tetrahedra that share corners with two equivalent O(9)LiMn2Cu tetrahedra, corners with three equivalent O(4)LiMnCu2 tetrahedra,  a cornercorner with one O(12)LiMn3 trigonal pyramid,  an edgeedge with one O(2)LiMnCu2 tetrahedra, and edges with two equivalent O(6)LiMn2Cu trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), one Mn(2), and two equivalent Cu(1) atoms to form OLiMnCu2 tetrahedra that share corners with two equivalent O(2)LiMnCu2 tetrahedra, corners with three equivalent O(3)LiMnCu2 tetrahedra, and corners with four equivalent O(6)LiMn2Cu trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(4), and one Cu(2) atom to form OLiMn2Cu tetrahedra that share corners with four equivalent O(9)LiMn2Cu tetrahedra and corners with two equivalent O(12)LiMn3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Mn(1), one Mn(2), and one Cu(1) atom to form distorted OLiMn2Cu trigonal pyramids that share  a cornercorner with one O(2)LiMnCu2 tetrahedra, corners with two equivalent O(4)LiMnCu2 tetrahedra,  a cornercorner with one O(6)LiMn2Cu trigonal pyramid,  an edgeedge with one O(2)LiMnCu2 tetrahedra,  an edgeedge with one O(3)LiMnCu2 tetrahedra, and  an edgeedge with one O(6)LiMn2Cu trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(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 Mn(1), and two equivalent Mn(4) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Mn(3), one Mn(4), and one Cu(2) atom to form distorted OLiMn2Cu tetrahedra that share  a cornercorner with one O(9)LiMn2Cu tetrahedra,  a cornercorner with one O(3)LiMnCu2 tetrahedra, corners with two equivalent O(5)LiMn2Cu tetrahedra,  a cornercorner with one O(12)LiMn3 trigonal pyramid,  an edgeedge with one O(9)LiMn2Cu tetrahedra, and  an edgeedge with one O(12)LiMn3 trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(4), 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 Mn(2), one Mn(3), and one Cu(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Mn(3), and two equivalent Mn(4) atoms to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(3)LiMnCu2 tetrahedra, corners with two equivalent O(5)LiMn2Cu tetrahedra, corners with two equivalent O(9)LiMn2Cu tetrahedra, and edges with two equivalent O(9)LiMn2Cu tetrahedra.
Li4Mn5Cu3O16 is Hausmannite-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 Mn(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. The Li(1)-O(12) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.00 Å. Both Li(1)-O(9) bond lengths are 1.93 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 Mn(4)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-67°. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(7) bond length is 1.93 Å. Both Li(2)-O(11) bond lengths are 1.94 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. The Li(3)-O(4) bond length is 1.82 Å. The Li(3)-O(8) bond length is 1.97 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 Mn(2)O6 octahedra, corners with two equivalent Mn(4)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 54-66°. The Li(4)-O(10) bond length is 1.98 Å. The Li(4)-O(2) bond length is 1.95 Å. Both Li(4)-O(6) bond lengths are 1.93 Å. There are four 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 Mn(4)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. The Mn(1)-O(2) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 2.14 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(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(1)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 47°. The Mn(2)-O(3) bond length is 1.93 Å. The Mn(2)-O(4) bond length is 1.93 Å. Both Mn(2)-O(11) bond lengths are 1.97 Å. Both Mn(2)-O(6) bond lengths are 1.92 Å. In the third Mn site, Mn(3) 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 Mn(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 Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Mn(3)-O(12) bond length is 2.07 Å. The Mn(3)-O(7) bond length is 1.92 Å. Both Mn(3)-O(11) bond lengths are 1.96 Å. Both Mn(3)-O(9) bond lengths are 1.99 Å. In the fourth Mn site, Mn(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 MnO6 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(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. The Mn(4)-O(1) bond length is 1.96 Å. The Mn(4)-O(10) bond length is 1.91 Å. The Mn(4)-O(12) bond length is 1.97 Å. The Mn(4)-O(5) bond length is 1.91 Å. The Mn(4)-O(8) bond length is 1.97 Å. The Mn(4)-O(9) bond length is 1.93 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 distorted CuO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(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 range from 52-53°. The Cu(1)-O(11) bond length is 2.15 Å. The Cu(1)-O(2) bond length is 2.01 Å. The Cu(1)-O(3) bond length is 1.88 Å. The Cu(1)-O(4) bond length is 1.88 Å. The Cu(1)-O(6) bond length is 2.21 Å. The Cu(1)-O(7) bond length is 2.00 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(3)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Cu(2)-O(10) bond length is 1.95 Å. The Cu(2)-O(5) bond length is 1.94 Å. Both Cu(2)-O(1) bond lengths are 2.08 Å. Both Cu(2)-O(9) bond lengths are 2.09 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 Mn(4), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(1), and two equivalent Cu(1) atoms to form distorted OLiMnCu2 tetrahedra that share corners with two equivalent O(4)LiMnCu2 tetrahedra, corners with two equivalent O(6)LiMn2Cu trigonal pyramids,  an edgeedge with one O(3)LiMnCu2 tetrahedra, and edges with two equivalent O(6)LiMn2Cu trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Mn(2), and two equivalent Cu(1) atoms to form distorted OLiMnCu2 tetrahedra that share corners with two equivalent O(9)LiMn2Cu tetrahedra, corners with three equivalent O(4)LiMnCu2 tetrahedra,  a cornercorner with one O(12)LiMn3 trigonal pyramid,  an edgeedge with one O(2)LiMnCu2 tetrahedra, and edges with two equivalent O(6)LiMn2Cu trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), one Mn(2), and two equivalent Cu(1) atoms to form OLiMnCu2 tetrahedra that share corners with two equivalent O(2)LiMnCu2 tetrahedra, corners with three equivalent O(3)LiMnCu2 tetrahedra, and corners with four equivalent O(6)LiMn2Cu trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(4), and one Cu(2) atom to form OLiMn2Cu tetrahedra that share corners with four equivalent O(9)LiMn2Cu tetrahedra and corners with two equivalent O(12)LiMn3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Mn(1), one Mn(2), and one Cu(1) atom to form distorted OLiMn2Cu trigonal pyramids that share  a cornercorner with one O(2)LiMnCu2 tetrahedra, corners with two equivalent O(4)LiMnCu2 tetrahedra,  a cornercorner with one O(6)LiMn2Cu trigonal pyramid,  an edgeedge with one O(2)LiMnCu2 tetrahedra,  an edgeedge with one O(3)LiMnCu2 tetrahedra, and  an edgeedge with one O(6)LiMn2Cu trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(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 Mn(1), and two equivalent Mn(4) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Mn(3), one Mn(4), and one Cu(2) atom to form distorted OLiMn2Cu tetrahedra that share  a cornercorner with one O(9)LiMn2Cu tetrahedra,  a cornercorner with one O(3)LiMnCu2 tetrahedra, corners with two equivalent O(5)LiMn2Cu tetrahedra,  a cornercorner with one O(12)LiMn3 trigonal pyramid,  an edgeedge with one O(9)LiMn2Cu tetrahedra, and  an edgeedge with one O(12)LiMn3 trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(4), 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 Mn(2), one Mn(3), and one Cu(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Mn(3), and two equivalent Mn(4) atoms to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(3)LiMnCu2 tetrahedra, corners with two equivalent O(5)LiMn2Cu tetrahedra, corners with two equivalent O(9)LiMn2Cu tetrahedra, and edges with two equivalent O(9)LiMn2Cu tetrahedra.