LiCoAlO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with four equivalent Co(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Co(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. Co(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Co(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. Al(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Co(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Co(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(1), and one Al(1) atom to form OLi2AlCo2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Co trigonal bipyramids, corners with four equivalent O(2)LiAl2Co2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Co trigonal bipyramids, edges with two equivalent O(1)Li2AlCo2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Co2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Co(1), and two equivalent Al(1) atoms to form OLiAl2Co2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Co trigonal bipyramids, corners with four equivalent O(1)Li2AlCo2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Co trigonal bipyramids, edges with two equivalent O(1)Li2AlCo2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Co2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and two equivalent Al(1) atoms to form OLi2Al2Co trigonal bipyramids that share corners with four equivalent O(1)Li2AlCo2 trigonal bipyramids, corners with four equivalent O(2)LiAl2Co2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Co trigonal bipyramids, edges with two equivalent O(1)Li2AlCo2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Co2 trigonal bipyramids.
LiCoAlO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with four equivalent Co(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Co(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. The Li(1)-O(2) bond length is 2.00 Å. There is one shorter (1.99 Å) and one longer (2.02 Å) Li(1)-O(1) bond length. There is one shorter (2.00 Å) and one longer (2.32 Å) Li(1)-O(3) bond length. Co(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Co(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. The Co(1)-O(3) bond length is 1.97 Å. There is one shorter (1.98 Å) and one longer (2.04 Å) Co(1)-O(1) bond length. There is one shorter (2.02 Å) and one longer (2.31 Å) Co(1)-O(2) bond length. Al(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Co(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Co(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. The Al(1)-O(1) bond length is 1.79 Å. There is one shorter (1.81 Å) and one longer (1.96 Å) Al(1)-O(2) bond length. There is one shorter (1.81 Å) and one longer (1.91 Å) Al(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(1), and one Al(1) atom to form OLi2AlCo2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Co trigonal bipyramids, corners with four equivalent O(2)LiAl2Co2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Co trigonal bipyramids, edges with two equivalent O(1)Li2AlCo2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Co2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Co(1), and two equivalent Al(1) atoms to form OLiAl2Co2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Co trigonal bipyramids, corners with four equivalent O(1)Li2AlCo2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Co trigonal bipyramids, edges with two equivalent O(1)Li2AlCo2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Co2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and two equivalent Al(1) atoms to form OLi2Al2Co trigonal bipyramids that share corners with four equivalent O(1)Li2AlCo2 trigonal bipyramids, corners with four equivalent O(2)LiAl2Co2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Co trigonal bipyramids, edges with two equivalent O(1)Li2AlCo2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Co2 trigonal bipyramids.