Li3Co(NiO3)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-77°. 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 four equivalent Li(2)O4 trigonal pyramids and edges with six equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLi2CoNi2 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLi2CoNi2 trigonal bipyramids.
Li3Co(NiO3)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(2) bond length is 2.01 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-77°. Both Li(2)-O(1) bond lengths are 2.01 Å. Both Li(2)-O(2) bond lengths are 2.05 Å. 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 four equivalent Li(2)O4 trigonal pyramids and edges with six equivalent Ni(1)O6 octahedra. Both Co(1)-O(1) bond lengths are 1.91 Å. Both Co(1)-O(2) bond lengths are 1.94 Å. Both Co(1)-O(3) bond lengths are 1.91 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. There is one shorter (1.98 Å) and one longer (2.04 Å) Ni(1)-O(1) bond length. There is one shorter (1.97 Å) and one longer (1.99 Å) Ni(1)-O(2) bond length. There is one shorter (1.95 Å) and one longer (2.05 Å) Ni(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLi2CoNi2 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLi2CoNi2 trigonal bipyramids.