Li2MnCu3O8 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 Mn(1)O6 octahedra and corners with nine equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(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 Cu(1) atoms to form distorted corner-sharing OLiCu3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Cu(1) atoms.
Li2MnCu3O8 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 Mn(1)O6 octahedra and corners with nine equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Li(1)-O(1) bond length is 2.00 Å. All Li(1)-O(2) bond lengths are 1.98 Å. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Cu(1)O6 octahedra. All Mn(1)-O(2) bond lengths are 1.91 Å. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Both Cu(1)-O(1) bond lengths are 1.94 Å. All Cu(1)-O(2) bond lengths are 2.02 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Cu(1) atoms to form distorted corner-sharing OLiCu3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Cu(1) atoms.