Li3Co(NiO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Ni(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3Ni3 octahedra, edges with three equivalent O(3)Li3Ni3 octahedra, and edges with nine equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, and edges with six equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.
Li3Co(NiO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. All Li(1)-O(1) bond lengths are 2.17 Å. All Li(1)-O(3) bond lengths are 2.09 Å. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li(2)-O(2) bond lengths are 2.14 Å. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Co(1)-O(1) bond lengths are 1.99 Å. Ni(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. All Ni(1)-O(2) bond lengths are 2.00 Å. All Ni(1)-O(3) bond lengths are 2.01 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3Ni3 octahedra, edges with three equivalent O(3)Li3Ni3 octahedra, and edges with nine equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, and edges with six equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.