Li4MnCu3O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cu(2)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 0-1°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 7-8°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cu(2)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 0-1°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Cu site, Cu(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Cu(2), and two equivalent Cu(1) atoms to form OLi3Cu3 octahedra that share corners with six equivalent O(1)Li3Cu3 octahedra, edges with four equivalent O(3)Li3MnCu2 octahedra, and edges with eight equivalent O(2)Li3MnCu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Cu(1), and one Cu(2) atom to form OLi3MnCu2 octahedra that share corners with six equivalent O(2)Li3MnCu2 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, edges with four equivalent O(2)Li3MnCu2 octahedra, and edges with four equivalent O(3)Li3MnCu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six equivalent O(3)Li3MnCu2 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, and edges with eight equivalent O(2)Li3MnCu2 octahedra. The corner-sharing octahedra are not tilted.
Li4MnCu3O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cu(2)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 0-1°. Both Li(1)-O(3) bond lengths are 2.20 Å. All Li(1)-O(2) bond lengths are 2.23 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Li(2)-O(1) bond lengths are 2.18 Å. Both Li(2)-O(2) bond lengths are 2.10 Å. Both Li(2)-O(3) bond lengths are 2.09 Å. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 7-8°. Both Li(3)-O(1) bond lengths are 2.17 Å. All Li(3)-O(2) bond lengths are 2.10 Å. Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cu(2)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 0-1°. Both Mn(1)-O(3) bond lengths are 1.95 Å. All Mn(1)-O(2) bond lengths are 1.94 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Cu(1)-O(1) bond lengths are 2.00 Å. Both Cu(1)-O(2) bond lengths are 2.06 Å. Both Cu(1)-O(3) bond lengths are 2.09 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 7-8°. Both Cu(2)-O(1) bond lengths are 1.99 Å. All Cu(2)-O(2) bond lengths are 2.08 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Cu(2), and two equivalent Cu(1) atoms to form OLi3Cu3 octahedra that share corners with six equivalent O(1)Li3Cu3 octahedra, edges with four equivalent O(3)Li3MnCu2 octahedra, and edges with eight equivalent O(2)Li3MnCu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Cu(1), and one Cu(2) atom to form OLi3MnCu2 octahedra that share corners with six equivalent O(2)Li3MnCu2 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, edges with four equivalent O(2)Li3MnCu2 octahedra, and edges with four equivalent O(3)Li3MnCu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Cu(1) atoms to form OLi3MnCu2 octahedra that share corners with six equivalent O(3)Li3MnCu2 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, and edges with eight equivalent O(2)Li3MnCu2 octahedra. The corner-sharing octahedra are not tilted.