Li2CoAlO4 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 Co(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 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 two equivalent O(1) and two equivalent O(2) atoms to form CoO4 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 Co(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 Co(1), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra.
Li2CoAlO4 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 Co(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. Both Li(1)-O(1) bond lengths are 1.96 Å. Both Li(1)-O(2) bond lengths are 2.09 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 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. Both Li(2)-O(1) bond lengths are 2.05 Å. Both Li(2)-O(2) bond lengths are 1.97 Å. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 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 Co(1)-O(1) bond lengths are 1.88 Å. Both Co(1)-O(2) bond lengths are 1.86 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 Co(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. Both Al(1)-O(1) bond lengths are 1.78 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 Co(1), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra.