Li8Co3NiO8 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(4), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(6), and one O(8) atom. In the sixth Li site, Li(6) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(5), and one O(7) atom. In the seventh Li site, Li(7) is bonded in a distorted trigonal non-coplanar geometry to one O(4), one O(6), and one O(8) atom. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form CoO4 tetrahedra that share corners with two equivalent Co(3)O4 tetrahedra and corners with two equivalent Ni(1)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form CoO4 tetrahedra that share corners with two equivalent Co(3)O4 tetrahedra and corners with two equivalent Ni(1)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form distorted corner-sharing CoO4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form distorted NiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(6), one Li(8), one Co(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(8), one Co(2), and one Ni(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(5), one Co(1), and one Co(3) atom to form distorted OLi3Co2 trigonal bipyramids that share corners with two equivalent O(7)Li3Co2 trigonal bipyramids and corners with two equivalent O(6)Li3CoNi trigonal bipyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), one Co(2), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(6), one Li(8), one Co(2), and one Co(3) atom. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Li(7), one Co(2), and one Ni(1) atom to form distorted corner-sharing OLi3CoNi trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(6), one Li(8), one Co(1), and one Co(3) atom to form distorted corner-sharing OLi3Co2 trigonal bipyramids. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), one Co(1), and one Ni(1) atom.
Li8Co3NiO8 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(7), and one O(8) atom. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(4) bond length is 2.32 Å. The Li(1)-O(7) bond length is 1.91 Å. The Li(1)-O(8) bond length is 2.06 Å. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. The Li(2)-O(1) bond length is 1.87 Å. The Li(2)-O(3) bond length is 1.92 Å. The Li(2)-O(5) bond length is 2.03 Å. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(4), and one O(8) atom. The Li(3)-O(2) bond length is 1.93 Å. The Li(3)-O(4) bond length is 1.86 Å. The Li(3)-O(8) bond length is 2.05 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(6) atom. The Li(4)-O(1) bond length is 2.32 Å. The Li(4)-O(3) bond length is 1.99 Å. The Li(4)-O(5) bond length is 2.05 Å. The Li(4)-O(6) bond length is 1.91 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(6), and one O(8) atom. The Li(5)-O(3) bond length is 1.93 Å. The Li(5)-O(4) bond length is 2.05 Å. The Li(5)-O(6) bond length is 1.98 Å. The Li(5)-O(8) bond length is 2.19 Å. In the sixth Li site, Li(6) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(5), and one O(7) atom. The Li(6)-O(1) bond length is 2.03 Å. The Li(6)-O(5) bond length is 1.89 Å. The Li(6)-O(7) bond length is 1.91 Å. In the seventh Li site, Li(7) is bonded in a distorted trigonal non-coplanar geometry to one O(4), one O(6), and one O(8) atom. The Li(7)-O(4) bond length is 2.05 Å. The Li(7)-O(6) bond length is 1.91 Å. The Li(7)-O(8) bond length is 1.89 Å. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. The Li(8)-O(1) bond length is 2.02 Å. The Li(8)-O(2) bond length is 1.91 Å. The Li(8)-O(5) bond length is 2.20 Å. The Li(8)-O(7) bond length is 1.99 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form CoO4 tetrahedra that share corners with two equivalent Co(3)O4 tetrahedra and corners with two equivalent Ni(1)O4 tetrahedra. The Co(1)-O(1) bond length is 2.04 Å. The Co(1)-O(3) bond length is 2.02 Å. The Co(1)-O(7) bond length is 1.99 Å. The Co(1)-O(8) bond length is 1.97 Å. In the second Co site, Co(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form CoO4 tetrahedra that share corners with two equivalent Co(3)O4 tetrahedra and corners with two equivalent Ni(1)O4 tetrahedra. The Co(2)-O(2) bond length is 2.02 Å. The Co(2)-O(4) bond length is 2.04 Å. The Co(2)-O(5) bond length is 1.97 Å. The Co(2)-O(6) bond length is 1.98 Å. In the third Co site, Co(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form distorted corner-sharing CoO4 tetrahedra. The Co(3)-O(3) bond length is 1.99 Å. The Co(3)-O(4) bond length is 1.95 Å. The Co(3)-O(5) bond length is 2.04 Å. The Co(3)-O(7) bond length is 2.02 Å. Ni(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form distorted NiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(2)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.95 Å. The Ni(1)-O(2) bond length is 2.00 Å. The Ni(1)-O(6) bond length is 2.03 Å. The Ni(1)-O(8) bond length is 2.04 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(6), one Li(8), one Co(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(8), one Co(2), and one Ni(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(5), one Co(1), and one Co(3) atom to form distorted OLi3Co2 trigonal bipyramids that share corners with two equivalent O(7)Li3Co2 trigonal bipyramids and corners with two equivalent O(6)Li3CoNi trigonal bipyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), one Co(2), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(6), one Li(8), one Co(2), and one Co(3) atom. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Li(7), one Co(2), and one Ni(1) atom to form distorted corner-sharing OLi3CoNi trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(6), one Li(8), one Co(1), and one Co(3) atom to form distorted corner-sharing OLi3Co2 trigonal bipyramids. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), one Co(1), and one Ni(1) atom.