Li2NiAlO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Ni(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra.
Li2NiAlO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.03 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. The Li(2)-O(1) bond length is 1.98 Å. The Li(2)-O(2) bond length is 2.00 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(4) bond length is 2.02 Å. Ni(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.86 Å. The Ni(1)-O(2) bond length is 1.87 Å. The Ni(1)-O(3) bond length is 1.86 Å. The Ni(1)-O(4) bond length is 1.86 Å. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Ni(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.79 Å. The Al(1)-O(2) bond length is 1.78 Å. The Al(1)-O(3) bond length is 1.78 Å. The Al(1)-O(4) bond length is 1.78 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra.