Li5Mn2Cu5O12 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra,  an edgeedge with one Cu(3)O6 octahedra,  an edgeedge with one Cu(4)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra,  an edgeedge with one Cu(3)O6 octahedra,  an edgeedge with one Cu(4)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-23°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-20°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and edges with three equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-21°. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the third Cu site, Cu(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-23°. In the fourth Cu site, Cu(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), and one Cu(4) atom to form distorted OLi3MnCu square pyramids that share corners with two equivalent O(4)Li2MnCu3 octahedra, corners with two equivalent O(6)Li2MnCu3 octahedra, corners with two equivalent O(1)Li3MnCu2 octahedra, corners with two equivalent O(3)Li3MnCu2 octahedra,  a cornercorner with one O(5)Li3MnCu square pyramid, edges with three equivalent O(1)Li3MnCu2 octahedra, edges with three equivalent O(3)Li3MnCu2 octahedra,  an edgeedge with one O(2)Li2MnCu2 square pyramid, and  an edgeedge with one O(5)Li3MnCu square pyramid. The corner-sharing octahedral tilt angles range from 11-81°. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Mn(2), one Cu(1), one Cu(2), and one Cu(3) atom to form distorted OLi2MnCu3 octahedra that share  a cornercorner with one O(4)Li2MnCu3 octahedra,  a cornercorner with one O(6)Li2MnCu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra,  a cornercorner with one O(3)Li3MnCu2 octahedra, corners with two equivalent O(2)Li2MnCu2 square pyramids, corners with two equivalent O(5)Li3MnCu square pyramids,  an edgeedge with one O(6)Li2MnCu3 octahedra,  an edgeedge with one O(1)Li3MnCu2 octahedra,  an edgeedge with one O(3)Li3MnCu2 octahedra, edges with four equivalent O(4)Li2MnCu3 octahedra, and edges with three equivalent O(2)Li2MnCu2 square pyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Cu(2), and one Cu(4) atom to form distorted OLi3MnCu2 octahedra that share  a cornercorner with one O(4)Li2MnCu3 octahedra,  a cornercorner with one O(6)Li2MnCu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra,  a cornercorner with one O(3)Li3MnCu2 octahedra, corners with two equivalent O(2)Li2MnCu2 square pyramids, corners with two equivalent O(5)Li3MnCu square pyramids,  an edgeedge with one O(4)Li2MnCu3 octahedra,  an edgeedge with one O(6)Li2MnCu3 octahedra,  an edgeedge with one O(1)Li3MnCu2 octahedra, edges with four equivalent O(3)Li3MnCu2 octahedra, and edges with three equivalent O(5)Li3MnCu square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Mn(2), one Cu(1), and one Cu(3) atom to form distorted OLi2MnCu2 square pyramids that share corners with two equivalent O(4)Li2MnCu3 octahedra, corners with two equivalent O(6)Li2MnCu3 octahedra, corners with two equivalent O(1)Li3MnCu2 octahedra, corners with two equivalent O(3)Li3MnCu2 octahedra,  a cornercorner with one O(2)Li2MnCu2 square pyramid, edges with three equivalent O(4)Li2MnCu3 octahedra, edges with three equivalent O(6)Li2MnCu3 octahedra,  an edgeedge with one O(2)Li2MnCu2 square pyramid, and  an edgeedge with one O(5)Li3MnCu square pyramid. The corner-sharing octahedral tilt angles range from 14-81°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Cu(2), and one Cu(4) atom to form OLi3MnCu2 octahedra that share  a cornercorner with one O(4)Li2MnCu3 octahedra,  a cornercorner with one O(6)Li2MnCu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra,  a cornercorner with one O(3)Li3MnCu2 octahedra, corners with two equivalent O(2)Li2MnCu2 square pyramids, corners with two equivalent O(5)Li3MnCu square pyramids,  an edgeedge with one O(4)Li2MnCu3 octahedra,  an edgeedge with one O(6)Li2MnCu3 octahedra,  an edgeedge with one O(3)Li3MnCu2 octahedra, edges with four equivalent O(1)Li3MnCu2 octahedra, and edges with three equivalent O(5)Li3MnCu square pyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(2), one Cu(1), one Cu(2), and one Cu(3) atom to form distorted OLi2MnCu3 octahedra that share  a cornercorner with one O(4)Li2MnCu3 octahedra,  a cornercorner with one O(6)Li2MnCu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra,  a cornercorner with one O(3)Li3MnCu2 octahedra, corners with two equivalent O(2)Li2MnCu2 square pyramids, corners with two equivalent O(5)Li3MnCu square pyramids,  an edgeedge with one O(4)Li2MnCu3 octahedra,  an edgeedge with one O(1)Li3MnCu2 octahedra,  an edgeedge with one O(3)Li3MnCu2 octahedra, edges with four equivalent O(6)Li2MnCu3 octahedra, and edges with three equivalent O(2)Li2MnCu2 square pyramids. The corner-sharing octahedral tilt angles range from 1-4°.
Li5Mn2Cu5O12 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra,  an edgeedge with one Cu(3)O6 octahedra,  an edgeedge with one Cu(4)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.15 Å. The Li(1)-O(3) bond length is 2.25 Å. The Li(1)-O(4) bond length is 2.12 Å. The Li(1)-O(5) bond length is 2.09 Å. The Li(1)-O(6) bond length is 2.21 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra,  an edgeedge with one Cu(3)O6 octahedra,  an edgeedge with one Cu(4)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-23°. The Li(2)-O(1) bond length is 2.14 Å. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(3) bond length is 2.09 Å. The Li(2)-O(4) bond length is 2.31 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(6) bond length is 2.12 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-20°. Both Li(3)-O(1) bond lengths are 2.11 Å. Both Li(3)-O(3) bond lengths are 2.43 Å. Both Li(3)-O(5) bond lengths are 2.00 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Both Mn(1)-O(1) bond lengths are 1.90 Å. Both Mn(1)-O(3) bond lengths are 1.94 Å. Both Mn(1)-O(5) bond lengths are 1.98 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and edges with three equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Mn(2)-O(2) bond lengths are 1.99 Å. Both Mn(2)-O(4) bond lengths are 1.91 Å. Both Mn(2)-O(6) bond lengths are 1.92 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-21°. Both Cu(1)-O(2) bond lengths are 1.97 Å. Both Cu(1)-O(4) bond lengths are 2.47 Å. Both Cu(1)-O(6) bond lengths are 2.02 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(3), one O(4), and one O(6) atom. The Cu(2)-O(1) bond length is 1.91 Å. The Cu(2)-O(3) bond length is 2.00 Å. The Cu(2)-O(4) bond length is 2.02 Å. The Cu(2)-O(6) bond length is 1.95 Å. In the third Cu site, Cu(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-23°. Both Cu(3)-O(2) bond lengths are 1.96 Å. Both Cu(3)-O(4) bond lengths are 2.00 Å. Both Cu(3)-O(6) bond lengths are 2.50 Å. In the fourth Cu site, Cu(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. Both Cu(4)-O(1) bond lengths are 2.48 Å. Both Cu(4)-O(3) bond lengths are 1.98 Å. Both Cu(4)-O(5) bond lengths are 1.91 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), and one Cu(4) atom to form distorted OLi3MnCu square pyramids that share corners with two equivalent O(4)Li2MnCu3 octahedra, corners with two equivalent O(6)Li2MnCu3 octahedra, corners with two equivalent O(1)Li3MnCu2 octahedra, corners with two equivalent O(3)Li3MnCu2 octahedra,  a cornercorner with one O(5)Li3MnCu square pyramid, edges with three equivalent O(1)Li3MnCu2 octahedra, edges with three equivalent O(3)Li3MnCu2 octahedra,  an edgeedge with one O(2)Li2MnCu2 square pyramid, and  an edgeedge with one O(5)Li3MnCu square pyramid. The corner-sharing octahedral tilt angles range from 11-81°. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Mn(2), one Cu(1), one Cu(2), and one Cu(3) atom to form distorted OLi2MnCu3 octahedra that share  a cornercorner with one O(4)Li2MnCu3 octahedra,  a cornercorner with one O(6)Li2MnCu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra,  a cornercorner with one O(3)Li3MnCu2 octahedra, corners with two equivalent O(2)Li2MnCu2 square pyramids, corners with two equivalent O(5)Li3MnCu square pyramids,  an edgeedge with one O(6)Li2MnCu3 octahedra,  an edgeedge with one O(1)Li3MnCu2 octahedra,  an edgeedge with one O(3)Li3MnCu2 octahedra, edges with four equivalent O(4)Li2MnCu3 octahedra, and edges with three equivalent O(2)Li2MnCu2 square pyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Cu(2), and one Cu(4) atom to form distorted OLi3MnCu2 octahedra that share  a cornercorner with one O(4)Li2MnCu3 octahedra,  a cornercorner with one O(6)Li2MnCu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra,  a cornercorner with one O(3)Li3MnCu2 octahedra, corners with two equivalent O(2)Li2MnCu2 square pyramids, corners with two equivalent O(5)Li3MnCu square pyramids,  an edgeedge with one O(4)Li2MnCu3 octahedra,  an edgeedge with one O(6)Li2MnCu3 octahedra,  an edgeedge with one O(1)Li3MnCu2 octahedra, edges with four equivalent O(3)Li3MnCu2 octahedra, and edges with three equivalent O(5)Li3MnCu square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Mn(2), one Cu(1), and one Cu(3) atom to form distorted OLi2MnCu2 square pyramids that share corners with two equivalent O(4)Li2MnCu3 octahedra, corners with two equivalent O(6)Li2MnCu3 octahedra, corners with two equivalent O(1)Li3MnCu2 octahedra, corners with two equivalent O(3)Li3MnCu2 octahedra,  a cornercorner with one O(2)Li2MnCu2 square pyramid, edges with three equivalent O(4)Li2MnCu3 octahedra, edges with three equivalent O(6)Li2MnCu3 octahedra,  an edgeedge with one O(2)Li2MnCu2 square pyramid, and  an edgeedge with one O(5)Li3MnCu square pyramid. The corner-sharing octahedral tilt angles range from 14-81°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Cu(2), and one Cu(4) atom to form OLi3MnCu2 octahedra that share  a cornercorner with one O(4)Li2MnCu3 octahedra,  a cornercorner with one O(6)Li2MnCu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra,  a cornercorner with one O(3)Li3MnCu2 octahedra, corners with two equivalent O(2)Li2MnCu2 square pyramids, corners with two equivalent O(5)Li3MnCu square pyramids,  an edgeedge with one O(4)Li2MnCu3 octahedra,  an edgeedge with one O(6)Li2MnCu3 octahedra,  an edgeedge with one O(3)Li3MnCu2 octahedra, edges with four equivalent O(1)Li3MnCu2 octahedra, and edges with three equivalent O(5)Li3MnCu square pyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(2), one Cu(1), one Cu(2), and one Cu(3) atom to form distorted OLi2MnCu3 octahedra that share  a cornercorner with one O(4)Li2MnCu3 octahedra,  a cornercorner with one O(6)Li2MnCu3 octahedra,  a cornercorner with one O(1)Li3MnCu2 octahedra,  a cornercorner with one O(3)Li3MnCu2 octahedra, corners with two equivalent O(2)Li2MnCu2 square pyramids, corners with two equivalent O(5)Li3MnCu square pyramids,  an edgeedge with one O(4)Li2MnCu3 octahedra,  an edgeedge with one O(1)Li3MnCu2 octahedra,  an edgeedge with one O(3)Li3MnCu2 octahedra, edges with four equivalent O(6)Li2MnCu3 octahedra, and edges with three equivalent O(2)Li2MnCu2 square pyramids. The corner-sharing octahedral tilt angles range from 1-4°.