Li2CoNi3O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) 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 Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Ni(1), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share corners with five equivalent O(2)Li2CoNi2 square pyramids and edges with four equivalent O(4)Li2Ni3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with five equivalent O(4)Li2Ni3 square pyramids and edges with four equivalent O(2)Li2CoNi2 square pyramids.
Li2CoNi3O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Both Li(1)-O(2) bond lengths are 2.08 Å. Both Li(1)-O(3) bond lengths are 2.18 Å. Both Li(1)-O(4) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) 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 Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Both Li(2)-O(1) bond lengths are 2.08 Å. Both Li(2)-O(2) bond lengths are 2.17 Å. Both Li(2)-O(4) bond lengths are 2.17 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. Both Co(1)-O(1) bond lengths are 1.88 Å. Both Co(1)-O(2) bond lengths are 1.87 Å. Both Co(1)-O(3) bond lengths are 1.90 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Both Ni(1)-O(1) bond lengths are 2.05 Å. Both Ni(1)-O(2) bond lengths are 1.88 Å. Both Ni(1)-O(4) bond lengths are 2.00 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. Both Ni(2)-O(1) bond lengths are 1.88 Å. Both Ni(2)-O(3) bond lengths are 1.89 Å. Both Ni(2)-O(4) bond lengths are 1.87 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Both Ni(3)-O(2) bond lengths are 2.09 Å. Both Ni(3)-O(3) bond lengths are 1.95 Å. Both Ni(3)-O(4) bond lengths are 1.90 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Ni(1), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share corners with five equivalent O(2)Li2CoNi2 square pyramids and edges with four equivalent O(4)Li2Ni3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with five equivalent O(4)Li2Ni3 square pyramids and edges with four equivalent O(2)Li2CoNi2 square pyramids.