LuAlO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. In the second Lu site, Lu(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the second Al site, Al(2) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Lu(2) and two equivalent Al(1) atoms. In the second O site, O(4) is bonded to one Lu(2), two equivalent Lu(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OLu3Al tetrahedra. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Lu(1), one Al(1), and one Al(2) atom. In the fourth O site, O(2) is bonded to one Lu(2), two equivalent Lu(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OLu3Al tetrahedra.
LuAlO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Both Lu(1)-O(1) bond lengths are 2.60 Å. Both Lu(1)-O(4) bond lengths are 2.39 Å. There are two shorter (2.19 Å) and two longer (2.39 Å) Lu(1)-O(2) bond lengths. In the second Lu site, Lu(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Lu(2)-O(3) bond lengths are 2.59 Å. Both Lu(2)-O(4) bond lengths are 2.19 Å. All Lu(2)-O(2) bond lengths are 2.40 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. The Al(1)-O(1) bond length is 1.79 Å. The Al(1)-O(3) bond length is 1.80 Å. Both Al(1)-O(2) bond lengths are 1.75 Å. In the second Al site, Al(2) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Al(2)-O(1) bond lengths are 1.79 Å. Both Al(2)-O(4) bond lengths are 1.78 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Lu(2) and two equivalent Al(1) atoms. In the second O site, O(4) is bonded to one Lu(2), two equivalent Lu(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OLu3Al tetrahedra. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Lu(1), one Al(1), and one Al(2) atom. In the fourth O site, O(2) is bonded to one Lu(2), two equivalent Lu(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OLu3Al tetrahedra.