Li2CoNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m 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 six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. 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 six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Co(1), one Co(2), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with six equivalent O(1)Li3Co2Ni octahedra, edges with four equivalent O(1)Li3Co2Ni octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with four equivalent O(3)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with three equivalent O(2)Li3CoNi2 octahedra, corners with three equivalent O(3)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li3CoNi2 octahedra, edges with three equivalent O(3)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Co(2), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with three equivalent O(2)Li3CoNi2 octahedra, corners with three equivalent O(3)Li3CoNi2 octahedra,  an edgeedge with one O(3)Li3CoNi2 octahedra, edges with three equivalent O(2)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Li2CoNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m 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 six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(1)-O(1) bond lengths are 2.06 Å. Both Li(1)-O(2) bond lengths are 2.12 Å. Both Li(1)-O(3) bond lengths are 2.12 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Li(2)-O(2) bond length is 2.23 Å. The Li(2)-O(3) bond length is 2.21 Å. There are two shorter (2.09 Å) and two longer (2.24 Å) Li(2)-O(1) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both Co(1)-O(2) bond lengths are 1.89 Å. All Co(1)-O(1) bond lengths are 1.93 Å. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Both Co(2)-O(3) bond lengths are 1.90 Å. All Co(2)-O(1) bond lengths are 2.05 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 six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Ni(1)-O(1) bond lengths are 2.06 Å. Both Ni(1)-O(2) bond lengths are 2.04 Å. Both Ni(1)-O(3) bond lengths are 2.05 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 Co(1), one Co(2), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with six equivalent O(1)Li3Co2Ni octahedra, edges with four equivalent O(1)Li3Co2Ni octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with four equivalent O(3)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with three equivalent O(2)Li3CoNi2 octahedra, corners with three equivalent O(3)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li3CoNi2 octahedra, edges with three equivalent O(3)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Co(2), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with three equivalent O(2)Li3CoNi2 octahedra, corners with three equivalent O(3)Li3CoNi2 octahedra,  an edgeedge with one O(3)Li3CoNi2 octahedra, edges with three equivalent O(2)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°.