Li4CoNi3O8 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are four 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 Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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. The corner-sharing octahedral tilt angles range from 2-5°. 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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 Li(4)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 10-12°. In the fourth Li site, Li(4) 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(2)O6 octahedra, 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(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. 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 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 Li(4)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. The corner-sharing octahedral tilt angles range from 2-5°. There are three 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 Li(4)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 10-12°. In the second Ni site, Ni(2) 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(4)O6 octahedra, 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(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Ni site, Ni(3) 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 Li(3)O6 octahedra, edges with two equivalent Li(4)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 four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Ni(1), and one Ni(3) atom to form OLi3CoNi2 octahedra that share corners with six equivalent O(1)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, edges with four equivalent O(3)Li3CoNi2 octahedra, and edges with four equivalent O(4)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Ni(2), and one Ni(3) atom to form OLi3CoNi2 octahedra that share corners with six equivalent O(2)Li3CoNi2 octahedra, edges with four equivalent O(1)Li3CoNi2 octahedra, edges with four equivalent O(3)Li3CoNi2 octahedra, and edges with four equivalent O(4)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), 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(1)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with four equivalent O(4)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi3Ni3 octahedra that share corners with six equivalent O(4)Li3Ni3 octahedra, edges with four equivalent O(1)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with four equivalent O(3)Li3CoNi2 octahedra. The corner-sharing octahedra are not tilted.
Li4CoNi3O8 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are four 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 Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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. The corner-sharing octahedral tilt angles range from 2-5°. Both Li(1)-O(1) bond lengths are 2.22 Å. Both Li(1)-O(2) bond lengths are 2.13 Å. Both Li(1)-O(3) bond lengths are 2.22 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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(1) bond lengths are 2.13 Å. Both Li(2)-O(2) bond lengths are 2.03 Å. Both Li(2)-O(4) bond lengths are 2.21 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 Li(4)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 10-12°. Both Li(3)-O(1) bond lengths are 2.07 Å. Both Li(3)-O(3) bond lengths are 2.08 Å. Both Li(3)-O(4) bond lengths are 2.07 Å. In the fourth Li site, Li(4) 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(2)O6 octahedra, 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(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Li(4)-O(2) bond lengths are 2.04 Å. Both Li(4)-O(3) bond lengths are 2.12 Å. Both Li(4)-O(4) bond lengths are 2.21 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 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 Li(4)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. The corner-sharing octahedral tilt angles range from 2-5°. Both Co(1)-O(1) bond lengths are 1.90 Å. Both Co(1)-O(2) bond lengths are 1.94 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(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 Li(4)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 10-12°. Both Ni(1)-O(1) bond lengths are 2.06 Å. Both Ni(1)-O(3) bond lengths are 2.06 Å. Both Ni(1)-O(4) bond lengths are 2.02 Å. In the second Ni site, Ni(2) 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(4)O6 octahedra, 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(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Ni(2)-O(2) bond lengths are 2.09 Å. Both Ni(2)-O(3) bond lengths are 1.96 Å. Both Ni(2)-O(4) bond lengths are 1.92 Å. In the third Ni site, Ni(3) 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 Li(3)O6 octahedra, edges with two equivalent Li(4)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 Ni(3)-O(1) bond lengths are 1.95 Å. Both Ni(3)-O(2) bond lengths are 2.10 Å. Both Ni(3)-O(4) bond lengths are 1.92 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Ni(1), and one Ni(3) atom to form OLi3CoNi2 octahedra that share corners with six equivalent O(1)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, edges with four equivalent O(3)Li3CoNi2 octahedra, and edges with four equivalent O(4)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Ni(2), and one Ni(3) atom to form OLi3CoNi2 octahedra that share corners with six equivalent O(2)Li3CoNi2 octahedra, edges with four equivalent O(1)Li3CoNi2 octahedra, edges with four equivalent O(3)Li3CoNi2 octahedra, and edges with four equivalent O(4)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), 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(1)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with four equivalent O(4)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi3Ni3 octahedra that share corners with six equivalent O(4)Li3Ni3 octahedra, edges with four equivalent O(1)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with four equivalent O(3)Li3CoNi2 octahedra. The corner-sharing octahedra are not tilted.