LaAlO3 crystallizes in the triclinic P-1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(2), one O(6), one O(7), one O(9), two equivalent O(1), and two equivalent O(5) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(7), and two equivalent O(4) atoms. In the third La site, La(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and two equivalent O(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(5), one O(6), and one O(9) atom to form corner-sharing AlO4 tetrahedra. In the third Al site, Al(3) is bonded to one O(3), one O(7), one O(8), and one O(9) atom to form corner-sharing AlO4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Al(2) atom. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the third O site, O(3) is bonded to one La(2), two equivalent La(3), and one Al(3) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the fourth O site, O(4) is bonded to one La(3), two equivalent La(2), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the fifth O site, O(5) is bonded to one La(3), two equivalent La(1), and one Al(2) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one La(1), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded to one La(1), one La(2), one La(3), and one Al(3) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(1) and one Al(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one La(1), one Al(2), and one Al(3) atom.
LaAlO3 crystallizes in the triclinic P-1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(2), one O(6), one O(7), one O(9), two equivalent O(1), and two equivalent O(5) atoms. The La(1)-O(2) bond length is 2.47 Å. The La(1)-O(6) bond length is 2.72 Å. The La(1)-O(7) bond length is 2.48 Å. The La(1)-O(9) bond length is 2.60 Å. There is one shorter (2.58 Å) and one longer (2.72 Å) La(1)-O(1) bond length. There is one shorter (2.54 Å) and one longer (2.58 Å) La(1)-O(5) bond length. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(7), and two equivalent O(4) atoms. The La(2)-O(1) bond length is 2.30 Å. The La(2)-O(2) bond length is 2.69 Å. The La(2)-O(3) bond length is 2.52 Å. The La(2)-O(7) bond length is 2.52 Å. There is one shorter (2.49 Å) and one longer (2.53 Å) La(2)-O(4) bond length. In the third La site, La(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and two equivalent O(3) atoms. The La(3)-O(2) bond length is 2.40 Å. The La(3)-O(4) bond length is 2.46 Å. The La(3)-O(5) bond length is 2.55 Å. The La(3)-O(7) bond length is 2.39 Å. There is one shorter (2.44 Å) and one longer (2.52 Å) La(3)-O(3) bond length. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form corner-sharing AlO4 tetrahedra. The Al(1)-O(2) bond length is 1.79 Å. The Al(1)-O(4) bond length is 1.78 Å. The Al(1)-O(6) bond length is 1.76 Å. The Al(1)-O(8) bond length is 1.79 Å. In the second Al site, Al(2) is bonded to one O(1), one O(5), one O(6), and one O(9) atom to form corner-sharing AlO4 tetrahedra. The Al(2)-O(1) bond length is 1.77 Å. The Al(2)-O(5) bond length is 1.77 Å. The Al(2)-O(6) bond length is 1.79 Å. The Al(2)-O(9) bond length is 1.80 Å. In the third Al site, Al(3) is bonded to one O(3), one O(7), one O(8), and one O(9) atom to form corner-sharing AlO4 tetrahedra. The Al(3)-O(3) bond length is 1.77 Å. The Al(3)-O(7) bond length is 1.80 Å. The Al(3)-O(8) bond length is 1.78 Å. The Al(3)-O(9) bond length is 1.76 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Al(2) atom. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the third O site, O(3) is bonded to one La(2), two equivalent La(3), and one Al(3) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the fourth O site, O(4) is bonded to one La(3), two equivalent La(2), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the fifth O site, O(5) is bonded to one La(3), two equivalent La(1), and one Al(2) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one La(1), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded to one La(1), one La(2), one La(3), and one Al(3) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(1) and one Al(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one La(1), one Al(2), and one Al(3) atom.