LiFeAlO3 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 Fe(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 Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form FeO5 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 Fe(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 Fe(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(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 Fe(1), and one Al(1) atom to form OLi2AlFe2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Fe trigonal bipyramids, corners with four equivalent O(2)LiAl2Fe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and two equivalent Al(1) atoms to form OLiAl2Fe2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Fe trigonal bipyramids, corners with four equivalent O(1)Li2AlFe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Al(1) atoms to form OLi2Al2Fe trigonal bipyramids that share corners with four equivalent O(1)Li2AlFe2 trigonal bipyramids, corners with four equivalent O(2)LiAl2Fe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids.
LiFeAlO3 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 Fe(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 Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. The Li(1)-O(2) bond length is 2.11 Å. There is one shorter (2.02 Å) and one longer (2.14 Å) Li(1)-O(1) bond length. There is one shorter (2.04 Å) and one longer (2.24 Å) Li(1)-O(3) bond length. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form FeO5 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 Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. The Fe(1)-O(3) bond length is 2.06 Å. There is one shorter (1.99 Å) and one longer (2.16 Å) Fe(1)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.22 Å) Fe(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 Fe(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. The Al(1)-O(1) bond length is 1.80 Å. There is one shorter (1.84 Å) and one longer (1.98 Å) Al(1)-O(2) bond length. There is one shorter (1.82 Å) and one longer (1.96 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 Fe(1), and one Al(1) atom to form OLi2AlFe2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Fe trigonal bipyramids, corners with four equivalent O(2)LiAl2Fe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and two equivalent Al(1) atoms to form OLiAl2Fe2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Fe trigonal bipyramids, corners with four equivalent O(1)Li2AlFe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Al(1) atoms to form OLi2Al2Fe trigonal bipyramids that share corners with four equivalent O(1)Li2AlFe2 trigonal bipyramids, corners with four equivalent O(2)LiAl2Fe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids.