Li2Al(NiO2)3 is beta Polonium-derived structured and crystallizes in the monoclinic C2 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(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Al(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form AlO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(3), one Ni(2), one Ni(3), one Ni(4), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second O site, O(6) is bonded to one Li(2), one Li(4), one Ni(1), one Ni(2), one Ni(3), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(1) is bonded to one Li(1), one Li(3), one Ni(2), one Ni(3), one Ni(4), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(2) is bonded to one Li(2), one Li(4), one Ni(1), one Ni(2), one Ni(3), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifth O site, O(3) is bonded to one Li(1), one Li(3), one Ni(2), one Ni(3), one Ni(4), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the sixth O site, O(4) is bonded to one Li(2), one Li(4), one Ni(1), one Ni(2), one Ni(3), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°.
Li2Al(NiO2)3 is beta Polonium-derived structured and crystallizes in the monoclinic C2 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(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. Both Li(1)-O(1) bond lengths are 2.23 Å. Both Li(1)-O(3) bond lengths are 2.06 Å. Both Li(1)-O(5) bond lengths are 2.08 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Both Li(2)-O(2) bond lengths are 2.25 Å. Both Li(2)-O(4) bond lengths are 2.12 Å. Both Li(2)-O(6) bond lengths are 2.08 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. Both Li(3)-O(1) bond lengths are 2.11 Å. Both Li(3)-O(3) bond lengths are 2.16 Å. Both Li(3)-O(5) bond lengths are 2.14 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Both Li(4)-O(2) bond lengths are 2.12 Å. Both Li(4)-O(4) bond lengths are 2.16 Å. Both Li(4)-O(6) bond lengths are 2.15 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. Both Ni(1)-O(2) bond lengths are 2.07 Å. Both Ni(1)-O(4) bond lengths are 2.07 Å. Both Ni(1)-O(6) bond lengths are 2.17 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Ni(2)-O(1) bond length is 2.07 Å. The Ni(2)-O(2) bond length is 2.03 Å. The Ni(2)-O(3) bond length is 2.12 Å. The Ni(2)-O(4) bond length is 2.09 Å. The Ni(2)-O(5) bond length is 2.04 Å. The Ni(2)-O(6) bond length is 2.06 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Ni(3)-O(1) bond length is 2.03 Å. The Ni(3)-O(2) bond length is 2.08 Å. The Ni(3)-O(3) bond length is 2.09 Å. The Ni(3)-O(4) bond length is 2.01 Å. The Ni(3)-O(5) bond length is 2.01 Å. The Ni(3)-O(6) bond length is 2.00 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Both Ni(4)-O(1) bond lengths are 2.10 Å. Both Ni(4)-O(3) bond lengths are 2.02 Å. Both Ni(4)-O(5) bond lengths are 2.12 Å. Al(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form AlO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. The Al(1)-O(1) bond length is 1.92 Å. The Al(1)-O(2) bond length is 1.89 Å. The Al(1)-O(3) bond length is 1.93 Å. The Al(1)-O(4) bond length is 1.96 Å. The Al(1)-O(5) bond length is 1.99 Å. The Al(1)-O(6) bond length is 1.93 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(3), one Ni(2), one Ni(3), one Ni(4), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second O site, O(6) is bonded to one Li(2), one Li(4), one Ni(1), one Ni(2), one Ni(3), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(1) is bonded to one Li(1), one Li(3), one Ni(2), one Ni(3), one Ni(4), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(2) is bonded to one Li(2), one Li(4), one Ni(1), one Ni(2), one Ni(3), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifth O site, O(3) is bonded to one Li(1), one Li(3), one Ni(2), one Ni(3), one Ni(4), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the sixth O site, O(4) is bonded to one Li(2), one Li(4), one Ni(1), one Ni(2), one Ni(3), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°.