Li3Co2(NiO4)2 crystallizes in the triclinic P-1 space group. There are three 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) 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 Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 6-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), 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 Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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(4) 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 Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 6-9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, 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 Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Ni site, Ni(2) 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(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Co(1), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with two equivalent O(4)Li2Co2Ni square pyramids, corners with five equivalent O(1)Li2CoNi2 square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(2)Li2Co2Ni square pyramids, and edges with two equivalent O(4)Li2Co2Ni square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Ni(2) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(4)Li2Co2Ni square pyramids, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with five equivalent O(2)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li2Co2Ni square pyramids, and edges with two equivalent O(1)Li2CoNi2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Ni(1), and one Ni(2) atom to form OLi3CoNi2 octahedra that share corners with six equivalent O(3)Li3CoNi2 octahedra, edges with four equivalent O(2)Li2Co2Ni square pyramids, edges with four equivalent O(4)Li2Co2Ni square pyramids, and edges with four equivalent O(1)Li2CoNi2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Co(1), one Co(2), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with five equivalent O(4)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(2)Li2Co2Ni square pyramids, and edges with two equivalent O(1)Li2CoNi2 square pyramids.
Li3Co2(NiO4)2 crystallizes in the triclinic P-1 space group. There are three 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. Both Li(1)-O(1) bond lengths are 2.15 Å. Both Li(1)-O(2) bond lengths are 2.08 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(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 6-9°. Both Li(2)-O(2) bond lengths are 2.12 Å. Both Li(2)-O(3) bond lengths are 2.16 Å. Both Li(2)-O(4) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), 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 Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(3)-O(1) bond lengths are 2.12 Å. Both Li(3)-O(3) bond lengths are 2.09 Å. Both Li(3)-O(4) bond lengths are 2.15 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(4) 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 Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. Both Co(1)-O(1) bond lengths are 1.90 Å. Both Co(1)-O(2) bond lengths are 1.90 Å. Both Co(1)-O(4) bond lengths are 1.91 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 6-9°. Both Co(2)-O(2) bond lengths are 1.93 Å. Both Co(2)-O(3) bond lengths are 1.94 Å. Both Co(2)-O(4) bond lengths are 1.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, 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 Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Ni(1)-O(1) bond lengths are 1.94 Å. Both Ni(1)-O(3) bond lengths are 1.98 Å. Both Ni(1)-O(4) bond lengths are 1.95 Å. In the second Ni site, Ni(2) 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(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. Both Ni(2)-O(1) bond lengths are 1.94 Å. Both Ni(2)-O(2) bond lengths are 2.01 Å. Both Ni(2)-O(3) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Co(1), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with two equivalent O(4)Li2Co2Ni square pyramids, corners with five equivalent O(1)Li2CoNi2 square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(2)Li2Co2Ni square pyramids, and edges with two equivalent O(4)Li2Co2Ni square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Ni(2) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(4)Li2Co2Ni square pyramids, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with five equivalent O(2)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li2Co2Ni square pyramids, and edges with two equivalent O(1)Li2CoNi2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Ni(1), and one Ni(2) atom to form OLi3CoNi2 octahedra that share corners with six equivalent O(3)Li3CoNi2 octahedra, edges with four equivalent O(2)Li2Co2Ni square pyramids, edges with four equivalent O(4)Li2Co2Ni square pyramids, and edges with four equivalent O(1)Li2CoNi2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Co(1), one Co(2), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with five equivalent O(4)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(2)Li2Co2Ni square pyramids, and edges with two equivalent O(1)Li2CoNi2 square pyramids.