Li3CoNi3O8 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with five equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)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, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-48°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)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, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-48°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)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, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-48°. Co(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-52°. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-52°. In the third Ni site, Ni(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-52°. There are eight inequivalent O sites. In the first O site, O(5) is bonded to one Li(2), one Li(3), one Co(1), one Ni(1), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2CoNi2 square pyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, corners with two equivalent O(1)Li2CoNi2 trigonal bipyramids, corners with four equivalent O(3)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2CoNi2 square pyramid,  an edgeedge with one O(1)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the second O site, O(6) is bonded to one Li(1), one Li(3), one Co(1), one Ni(2), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(5)Li2CoNi2 square pyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, corners with two equivalent O(3)Li2CoNi2 trigonal bipyramids, corners with four equivalent O(1)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(5)Li2CoNi2 square pyramid,  an edgeedge with one O(3)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the third O site, O(7) is bonded to one Li(1), one Li(2), one Co(1), one Ni(1), and one Ni(2) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(5)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2CoNi2 square pyramid, corners with five equivalent O(2)Li2CoNi2 square pyramids,  a cornercorner with one O(1)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(3)Li2CoNi2 trigonal bipyramid, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(5)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2CoNi2 square pyramid,  an edgeedge with one O(1)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(3)Li2CoNi2 trigonal bipyramid. In the fourth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form edge-sharing OLi3Ni3 octahedra. In the fifth O site, O(1) is bonded to one Li(1), one Li(3), one Co(1), one Ni(1), and one Ni(3) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid, corners with two equivalent O(5)Li2CoNi2 square pyramids, corners with four equivalent O(6)Li2CoNi2 square pyramids,  a cornercorner with one O(3)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(5)Li2CoNi2 square pyramid,  an edgeedge with one O(3)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the sixth O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(5)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2CoNi2 square pyramid,  a cornercorner with one O(1)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(3)Li2CoNi2 trigonal bipyramid, corners with five equivalent O(7)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(5)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2CoNi2 square pyramid,  an edgeedge with one O(1)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(3)Li2CoNi2 trigonal bipyramid. In the seventh O site, O(3) is bonded to one Li(2), one Li(3), one Co(1), one Ni(2), and one Ni(3) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid, corners with two equivalent O(6)Li2CoNi2 square pyramids, corners with four equivalent O(5)Li2CoNi2 square pyramids,  a cornercorner with one O(1)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2CoNi2 square pyramid,  an edgeedge with one O(1)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the eighth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom.
Li3CoNi3O8 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with five equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)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, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-48°. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(4) bond length is 2.17 Å. The Li(1)-O(6) bond length is 1.95 Å. The Li(1)-O(7) bond length is 2.10 Å. The Li(1)-O(8) bond length is 2.06 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)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, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-48°. The Li(2)-O(2) bond length is 1.95 Å. The Li(2)-O(3) bond length is 2.10 Å. The Li(2)-O(4) bond length is 2.19 Å. The Li(2)-O(5) bond length is 1.94 Å. The Li(2)-O(7) bond length is 2.10 Å. The Li(2)-O(8) bond length is 2.07 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)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, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-48°. The Li(3)-O(1) bond length is 2.10 Å. The Li(3)-O(3) bond length is 2.10 Å. The Li(3)-O(4) bond length is 2.18 Å. The Li(3)-O(5) bond length is 1.95 Å. The Li(3)-O(6) bond length is 1.95 Å. The Li(3)-O(8) bond length is 2.07 Å. Co(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Co(1)-O(1) bond length is 1.90 Å. The Co(1)-O(2) bond length is 1.96 Å. The Co(1)-O(3) bond length is 1.90 Å. The Co(1)-O(5) bond length is 1.96 Å. The Co(1)-O(6) bond length is 1.97 Å. The Co(1)-O(7) bond length is 1.90 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-52°. The Ni(1)-O(1) bond length is 2.00 Å. The Ni(1)-O(2) bond length is 1.98 Å. The Ni(1)-O(4) bond length is 1.89 Å. The Ni(1)-O(5) bond length is 1.98 Å. The Ni(1)-O(7) bond length is 1.99 Å. The Ni(1)-O(8) bond length is 1.90 Å. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-52°. The Ni(2)-O(2) bond length is 1.98 Å. The Ni(2)-O(3) bond length is 2.00 Å. The Ni(2)-O(4) bond length is 1.90 Å. The Ni(2)-O(6) bond length is 1.98 Å. The Ni(2)-O(7) bond length is 2.00 Å. The Ni(2)-O(8) bond length is 1.91 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-52°. The Ni(3)-O(1) bond length is 2.00 Å. The Ni(3)-O(3) bond length is 1.99 Å. The Ni(3)-O(4) bond length is 1.89 Å. The Ni(3)-O(5) bond length is 1.98 Å. The Ni(3)-O(6) bond length is 1.97 Å. The Ni(3)-O(8) bond length is 1.90 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded to one Li(2), one Li(3), one Co(1), one Ni(1), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2CoNi2 square pyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, corners with two equivalent O(1)Li2CoNi2 trigonal bipyramids, corners with four equivalent O(3)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2CoNi2 square pyramid,  an edgeedge with one O(1)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the second O site, O(6) is bonded to one Li(1), one Li(3), one Co(1), one Ni(2), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(5)Li2CoNi2 square pyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, corners with two equivalent O(3)Li2CoNi2 trigonal bipyramids, corners with four equivalent O(1)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(5)Li2CoNi2 square pyramid,  an edgeedge with one O(3)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the third O site, O(7) is bonded to one Li(1), one Li(2), one Co(1), one Ni(1), and one Ni(2) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(5)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2CoNi2 square pyramid, corners with five equivalent O(2)Li2CoNi2 square pyramids,  a cornercorner with one O(1)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(3)Li2CoNi2 trigonal bipyramid, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(5)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2CoNi2 square pyramid,  an edgeedge with one O(1)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(3)Li2CoNi2 trigonal bipyramid. In the fourth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form edge-sharing OLi3Ni3 octahedra. In the fifth O site, O(1) is bonded to one Li(1), one Li(3), one Co(1), one Ni(1), and one Ni(3) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid, corners with two equivalent O(5)Li2CoNi2 square pyramids, corners with four equivalent O(6)Li2CoNi2 square pyramids,  a cornercorner with one O(3)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(5)Li2CoNi2 square pyramid,  an edgeedge with one O(3)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the sixth O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(5)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2CoNi2 square pyramid,  a cornercorner with one O(1)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(3)Li2CoNi2 trigonal bipyramid, corners with five equivalent O(7)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(5)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2CoNi2 square pyramid,  an edgeedge with one O(1)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(3)Li2CoNi2 trigonal bipyramid. In the seventh O site, O(3) is bonded to one Li(2), one Li(3), one Co(1), one Ni(2), and one Ni(3) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid, corners with two equivalent O(6)Li2CoNi2 square pyramids, corners with four equivalent O(5)Li2CoNi2 square pyramids,  a cornercorner with one O(1)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, edges with two equivalent O(8)Li3Ni3 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2CoNi2 square pyramid,  an edgeedge with one O(1)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the eighth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom.