Li2NiAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are two 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 a mixture of corner and edge-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 a mixture of corner and edge-sharing OLi2AlNi tetrahedra.
Li2NiAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. Both Li(1)-O(1) bond lengths are 1.97 Å. Both Li(1)-O(2) bond lengths are 2.08 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. Both Li(2)-O(1) bond lengths are 2.04 Å. Both Li(2)-O(2) bond lengths are 1.97 Å. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Both Ni(1)-O(1) bond lengths are 1.88 Å. Both Ni(1)-O(2) bond lengths are 1.85 Å. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. Both Al(1)-O(1) bond lengths are 1.77 Å. Both Al(1)-O(2) bond lengths are 1.79 Å. There are two 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 a mixture of corner and edge-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 a mixture of corner and edge-sharing OLi2AlNi tetrahedra.