La2CuO4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmc2_1 space group. There are six inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(5), and four equivalent O(4) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(2), two equivalent O(5), and four equivalent O(4) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. In the fifth La site, La(5) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(7), two equivalent O(9), and three equivalent O(8) atoms. In the sixth La site, La(6) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(7), two equivalent O(8), and three equivalent O(9) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Cu site, Cu(2) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Cu site, Cu(3) is bonded to one O(3), one O(9), two equivalent O(1), and two equivalent O(7) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one La(2), one La(4), one La(5), one La(6), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one La(2), two equivalent La(1), two equivalent La(3), and one Cu(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one La(1), two equivalent La(2), two equivalent La(4), and one Cu(3) atom. In the fourth O site, O(4) is bonded to two equivalent La(1), two equivalent La(3), and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one La(4), two equivalent La(1), two equivalent La(3), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one La(3), two equivalent La(2), two equivalent La(4), and one Cu(2) atom. In the seventh O site, O(7) is bonded to one La(2), one La(4), one La(5), one La(6), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent La(6), three equivalent La(5), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent La(5), three equivalent La(6), and one Cu(3) atom.
La2CuO4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmc2_1 space group. There are six inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(5), and four equivalent O(4) atoms. The La(1)-O(3) bond length is 2.32 Å. There is one shorter (2.54 Å) and one longer (3.04 Å) La(1)-O(2) bond length. Both La(1)-O(5) bond lengths are 2.76 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) La(1)-O(4) bond lengths. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. The La(2)-O(2) bond length is 2.32 Å. Both La(2)-O(1) bond lengths are 2.66 Å. There is one shorter (2.59 Å) and one longer (2.99 Å) La(2)-O(3) bond length. Both La(2)-O(6) bond lengths are 2.77 Å. Both La(2)-O(7) bond lengths are 2.61 Å. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(2), two equivalent O(5), and four equivalent O(4) atoms. The La(3)-O(6) bond length is 2.31 Å. Both La(3)-O(2) bond lengths are 2.76 Å. There is one shorter (2.54 Å) and one longer (3.04 Å) La(3)-O(5) bond length. There are two shorter (2.62 Å) and two longer (2.68 Å) La(3)-O(4) bond lengths. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. The La(4)-O(5) bond length is 2.31 Å. Both La(4)-O(1) bond lengths are 2.68 Å. Both La(4)-O(3) bond lengths are 2.76 Å. There is one shorter (2.55 Å) and one longer (3.03 Å) La(4)-O(6) bond length. Both La(4)-O(7) bond lengths are 2.63 Å. In the fifth La site, La(5) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(7), two equivalent O(9), and three equivalent O(8) atoms. Both La(5)-O(1) bond lengths are 2.67 Å. Both La(5)-O(7) bond lengths are 2.64 Å. Both La(5)-O(9) bond lengths are 2.76 Å. There are a spread of La(5)-O(8) bond distances ranging from 2.31-3.14 Å. In the sixth La site, La(6) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(7), two equivalent O(8), and three equivalent O(9) atoms. Both La(6)-O(1) bond lengths are 2.67 Å. Both La(6)-O(7) bond lengths are 2.64 Å. Both La(6)-O(8) bond lengths are 2.78 Å. There are a spread of La(6)-O(9) bond distances ranging from 2.30-2.86 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. The Cu(1)-O(2) bond length is 2.46 Å. The Cu(1)-O(5) bond length is 2.46 Å. There are two shorter (1.91 Å) and two longer (1.92 Å) Cu(1)-O(4) bond lengths. In the second Cu site, Cu(2) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. The Cu(2)-O(6) bond length is 2.47 Å. The Cu(2)-O(8) bond length is 2.49 Å. Both Cu(2)-O(1) bond lengths are 1.90 Å. Both Cu(2)-O(7) bond lengths are 1.93 Å. In the third Cu site, Cu(3) is bonded to one O(3), one O(9), two equivalent O(1), and two equivalent O(7) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. The Cu(3)-O(3) bond length is 2.45 Å. The Cu(3)-O(9) bond length is 2.43 Å. Both Cu(3)-O(1) bond lengths are 1.92 Å. Both Cu(3)-O(7) bond lengths are 1.91 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one La(2), one La(4), one La(5), one La(6), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one La(2), two equivalent La(1), two equivalent La(3), and one Cu(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one La(1), two equivalent La(2), two equivalent La(4), and one Cu(3) atom. In the fourth O site, O(4) is bonded to two equivalent La(1), two equivalent La(3), and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one La(4), two equivalent La(1), two equivalent La(3), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one La(3), two equivalent La(2), two equivalent La(4), and one Cu(2) atom. In the seventh O site, O(7) is bonded to one La(2), one La(4), one La(5), one La(6), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent La(6), three equivalent La(5), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent La(5), three equivalent La(6), and one Cu(3) atom.