LaAlO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(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 La site, La(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 to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(2) and two equivalent Al(1) atoms. In the second O site, O(4) is bonded to one La(2), two equivalent La(1), and one Al(2) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the third O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Al(1), and one Al(2) atom. In the fourth O site, O(2) is bonded to one La(2), two equivalent La(1), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra.
LaAlO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(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 La(1)-O(1) bond lengths are 2.64 Å. Both La(1)-O(4) bond lengths are 2.65 Å. There are two shorter (2.37 Å) and two longer (2.62 Å) La(1)-O(2) bond lengths. In the second La site, La(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 La(2)-O(3) bond lengths are 2.63 Å. Both La(2)-O(4) bond lengths are 2.39 Å. All La(2)-O(2) bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. The Al(1)-O(1) bond length is 1.77 Å. The Al(1)-O(3) bond length is 1.77 Å. Both Al(1)-O(2) bond lengths are 1.73 Å. In the second Al site, Al(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. Both Al(2)-O(1) bond lengths are 1.77 Å. Both Al(2)-O(4) bond lengths are 1.75 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(2) and two equivalent Al(1) atoms. In the second O site, O(4) is bonded to one La(2), two equivalent La(1), and one Al(2) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the third O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Al(1), and one Al(2) atom. In the fourth O site, O(2) is bonded to one La(2), two equivalent La(1), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra.