LaAlO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form corner-sharing AlO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one La(1), two equivalent La(2), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Al(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(1), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Al(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Al(2) atom.
LaAlO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. The La(1)-O(1) bond length is 2.55 Å. The La(1)-O(2) bond length is 2.45 Å. The La(1)-O(4) bond length is 2.45 Å. The La(1)-O(5) bond length is 2.45 Å. There is one shorter (2.52 Å) and one longer (3.06 Å) La(1)-O(3) bond length. There is one shorter (2.42 Å) and one longer (2.86 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. The La(2)-O(3) bond length is 2.34 Å. The La(2)-O(6) bond length is 2.48 Å. There is one shorter (3.02 Å) and one longer (3.10 Å) La(2)-O(1) bond length. There is one shorter (2.42 Å) and one longer (2.70 Å) La(2)-O(2) bond length. There is one shorter (2.57 Å) and one longer (2.89 Å) La(2)-O(5) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing AlO4 tetrahedra. The Al(1)-O(1) bond length is 1.79 Å. The Al(1)-O(2) bond length is 1.77 Å. The Al(1)-O(3) bond length is 1.77 Å. The Al(1)-O(4) bond length is 1.74 Å. In the second Al site, Al(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form corner-sharing AlO4 tetrahedra. The Al(2)-O(1) bond length is 1.80 Å. The Al(2)-O(4) bond length is 1.77 Å. The Al(2)-O(5) bond length is 1.76 Å. The Al(2)-O(6) bond length is 1.78 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one La(1), two equivalent La(2), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Al(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(1), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Al(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Al(2) atom.