Li4CuSbO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. 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 two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, edges with three equivalent Sb(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Sb(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cu(1), and one Sb(1) atom to form a mixture of corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cu(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cu(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedral tilt angles range from 0-15°.
Li4CuSbO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. There is one shorter (2.06 Å) and one longer (2.09 Å) Li(1)-O(1) bond length. There is one shorter (2.19 Å) and one longer (2.27 Å) Li(1)-O(2) bond length. There is one shorter (2.11 Å) and one longer (2.37 Å) Li(1)-O(3) bond length. 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 two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, edges with three equivalent Sb(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Both Li(2)-O(1) bond lengths are 2.15 Å. Both Li(2)-O(2) bond lengths are 2.05 Å. Both Li(2)-O(3) bond lengths are 2.38 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Both Li(3)-O(1) bond lengths are 1.97 Å. Both Li(3)-O(2) bond lengths are 2.58 Å. Both Li(3)-O(3) bond lengths are 2.25 Å. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Sb(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Both Cu(1)-O(1) bond lengths are 2.47 Å. Both Cu(1)-O(2) bond lengths are 1.91 Å. Both Cu(1)-O(3) bond lengths are 1.90 Å. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. Both Sb(1)-O(1) bond lengths are 1.96 Å. Both Sb(1)-O(2) bond lengths are 2.07 Å. Both Sb(1)-O(3) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cu(1), and one Sb(1) atom to form a mixture of corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cu(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cu(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedral tilt angles range from 0-15°.