Li2Mn3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids, and edges with three equivalent O(2)LiMn2Cu trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Cu(1) atom to form distorted OLiMn2Cu trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)LiMn2Cu trigonal pyramids.
Li2Mn3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. The Li(1)-O(1) bond length is 2.10 Å. All Li(1)-O(2) bond lengths are 1.98 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Both Mn(1)-O(1) bond lengths are 1.98 Å. All Mn(1)-O(2) bond lengths are 1.94 Å. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. All Cu(1)-O(2) bond lengths are 2.08 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids, and edges with three equivalent O(2)LiMn2Cu trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Cu(1) atom to form distorted OLiMn2Cu trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)LiMn2Cu trigonal pyramids.