Li2MnCuO4 is beta Polonium-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mn(1) is bonded to two O(2,2) and four O(1,1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Cu(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share corners with six O(1,1)Li3Mn2Cu octahedra; edges with four equivalent O(1)Li3Mn2Cu octahedra; and edges with eight O(2,2)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six equivalent O(2)Li3MnCu2 octahedra; edges with four equivalent O(2)Li3MnCu2 octahedra; and edges with eight O(1,1)Li3Mn2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share corners with six O(1,1)Li3Mn2Cu octahedra; edges with four equivalent O(1)Li3Mn2Cu octahedra; and edges with eight O(2,2)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six O(2,2)Li3MnCu2 octahedra; edges with four equivalent O(2)Li3MnCu2 octahedra; and edges with eight O(1,1)Li3Mn2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-9°.
Li2MnCuO4 is beta Polonium-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Li(1)-O(1,1) bond lengths are 2.22 Å. All Li(1)-O(2) bond lengths are 2.09 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Li(2)-O(2,2) bond lengths are 2.24 Å. All Li(2)-O(1,1) bond lengths are 2.09 Å. Mn(1) is bonded to two O(2,2) and four O(1,1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Mn(1)-O(2,2) bond lengths are 1.92 Å. All Mn(1)-O(1,1) bond lengths are 2.09 Å. Cu(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Cu(1)-O(1,1) bond lengths are 1.94 Å. All Cu(1)-O(2) bond lengths are 2.09 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share corners with six O(1,1)Li3Mn2Cu octahedra; edges with four equivalent O(1)Li3Mn2Cu octahedra; and edges with eight O(2,2)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six equivalent O(2)Li3MnCu2 octahedra; edges with four equivalent O(2)Li3MnCu2 octahedra; and edges with eight O(1,1)Li3Mn2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Cu(1) atom to form OLi3Mn2Cu octahedra that share corners with six O(1,1)Li3Mn2Cu octahedra; edges with four equivalent O(1)Li3Mn2Cu octahedra; and edges with eight O(2,2)Li3MnCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six O(2,2)Li3MnCu2 octahedra; edges with four equivalent O(2)Li3MnCu2 octahedra; and edges with eight O(1,1)Li3Mn2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both O(2)-Li(1) bond lengths are 2.09 Å. Both O(2)-Cu(1) bond lengths are 2.09 Å.