Li2CoAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Co(1)O4 tetrahedra. Co(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CoO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. Al(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OLi2AlCo tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), and one Al(1) atom to form corner-sharing OLi2AlCo tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlCo trigonal pyramids.
Li2CoAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Co(1)O4 tetrahedra. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.96 Å. There is one shorter (1.96 Å) and one longer (2.13 Å) Li(1)-O(1) bond length. Co(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CoO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The Co(1)-O(2) bond length is 1.88 Å. The Co(1)-O(3) bond length is 1.90 Å. Both Co(1)-O(1) bond lengths are 1.86 Å. Al(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. The Al(1)-O(2) bond length is 1.78 Å. The Al(1)-O(3) bond length is 1.77 Å. Both Al(1)-O(1) bond lengths are 1.79 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OLi2AlCo tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), and one Al(1) atom to form corner-sharing OLi2AlCo tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlCo trigonal pyramids.