Li3Co2RuO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. There are two 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 Ru(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. 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 Ru(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ru(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ru(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ru(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ru(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Ru(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Li3Co2RuO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. There are two 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 Ru(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Li(1)-O(1) bond lengths are 2.28 Å. Both Li(1)-O(2) bond lengths are 2.14 Å. Both Li(1)-O(3) bond lengths are 2.11 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 two equivalent Ru(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There is one shorter (2.13 Å) and one longer (2.16 Å) Li(2)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.23 Å) Li(2)-O(2) bond length. There is one shorter (2.16 Å) and one longer (2.22 Å) Li(2)-O(3) bond length. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Ru(1)-O(1) bond lengths are 2.00 Å. Both Ru(1)-O(2) bond lengths are 2.01 Å. Both Ru(1)-O(3) bond lengths are 2.01 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ru(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Co(1)-O(1) bond lengths are 2.08 Å. Both Co(1)-O(2) bond lengths are 2.09 Å. Both Co(1)-O(3) bond lengths are 2.12 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ru(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Co(2)-O(1) bond lengths are 2.13 Å. Both Co(2)-O(2) bond lengths are 2.13 Å. Both Co(2)-O(3) bond lengths are 2.11 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ru(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ru(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Ru(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedral tilt angles range from 0-4°.