The structure described by 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. is represented by the CIF card [CIF]
data_La2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.940
_cell_length_b   19.940
_cell_length_c   5.439
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   164.490
_symmetry_Int_Tables_number   1
_cell_volume   578.336
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.203  0.797  0.488  1.0
  La  La1  1  0.130  0.870  0.990  1.0
  La  La2  1  0.870  0.130  0.490  1.0
  La  La3  1  0.797  0.203  0.988  1.0
  La  La4  1  0.704  0.296  0.010  1.0
  La  La5  1  0.630  0.370  0.509  1.0
  La  La6  1  0.537  0.463  0.504  1.0
  La  La7  1  0.463  0.537  0.004  1.0
  La  La8  1  0.370  0.630  0.009  1.0
  La  La9  1  0.296  0.704  0.510  1.0
  La  La10  1  0.037  0.963  0.994  1.0
  La  La11  1  0.963  0.037  0.494  1.0
  Cu  Cu12  1  0.750  0.250  0.499  1.0
  Cu  Cu13  1  0.583  0.417  0.999  1.0
  Cu  Cu14  1  0.417  0.583  0.499  1.0
  Cu  Cu15  1  0.250  0.750  0.999  1.0
  Cu  Cu16  1  0.083  0.917  0.496  1.0
  Cu  Cu17  1  0.917  0.083  0.996  1.0
  O  O18  1  0.832  0.665  0.247  1.0
  O  O19  1  0.188  0.812  0.036  1.0
  O  O20  1  0.145  0.855  0.528  1.0
  O  O21  1  0.502  0.998  0.250  1.0
  O  O22  1  0.498  0.002  0.750  1.0
  O  O23  1  0.335  0.168  0.247  1.0
  O  O24  1  0.855  0.145  0.028  1.0
  O  O25  1  0.812  0.188  0.536  1.0
  O  O26  1  0.688  0.312  0.463  1.0
  O  O27  1  0.645  0.355  0.963  1.0
  O  O28  1  0.164  0.330  0.248  1.0
  O  O29  1  0.168  0.335  0.747  1.0
  O  O30  1  0.002  0.498  0.250  1.0
  O  O31  1  0.998  0.502  0.750  1.0
  O  O32  1  0.521  0.479  0.938  1.0
  O  O33  1  0.479  0.521  0.438  1.0
  O  O34  1  0.355  0.645  0.463  1.0
  O  O35  1  0.312  0.688  0.963  1.0
  O  O36  1  0.836  0.670  0.748  1.0
  O  O37  1  0.670  0.836  0.248  1.0
  O  O38  1  0.665  0.832  0.747  1.0
  O  O39  1  0.022  0.978  0.480  1.0
  O  O40  1  0.978  0.022  0.980  1.0
  O  O41  1  0.330  0.164  0.748  1.0
[/CIF]
.
The structure described by 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. is represented by the CIF card [CIF]
data_La2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.940
_cell_length_b   19.940
_cell_length_c   5.439
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   164.490
_symmetry_Int_Tables_number   1
_cell_volume   578.336
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.203  0.797  0.488  1.0
  La  La1  1  0.130  0.870  0.990  1.0
  La  La2  1  0.870  0.130  0.490  1.0
  La  La3  1  0.797  0.203  0.988  1.0
  La  La4  1  0.704  0.296  0.010  1.0
  La  La5  1  0.630  0.370  0.509  1.0
  La  La6  1  0.537  0.463  0.504  1.0
  La  La7  1  0.463  0.537  0.004  1.0
  La  La8  1  0.370  0.630  0.009  1.0
  La  La9  1  0.296  0.704  0.510  1.0
  La  La10  1  0.037  0.963  0.994  1.0
  La  La11  1  0.963  0.037  0.494  1.0
  Cu  Cu12  1  0.750  0.250  0.499  1.0
  Cu  Cu13  1  0.583  0.417  0.999  1.0
  Cu  Cu14  1  0.417  0.583  0.499  1.0
  Cu  Cu15  1  0.250  0.750  0.999  1.0
  Cu  Cu16  1  0.083  0.917  0.496  1.0
  Cu  Cu17  1  0.917  0.083  0.996  1.0
  O  O18  1  0.832  0.665  0.247  1.0
  O  O19  1  0.188  0.812  0.036  1.0
  O  O20  1  0.145  0.855  0.528  1.0
  O  O21  1  0.502  0.998  0.250  1.0
  O  O22  1  0.498  0.002  0.750  1.0
  O  O23  1  0.335  0.168  0.247  1.0
  O  O24  1  0.855  0.145  0.028  1.0
  O  O25  1  0.812  0.188  0.536  1.0
  O  O26  1  0.688  0.312  0.463  1.0
  O  O27  1  0.645  0.355  0.963  1.0
  O  O28  1  0.164  0.330  0.248  1.0
  O  O29  1  0.168  0.335  0.747  1.0
  O  O30  1  0.002  0.498  0.250  1.0
  O  O31  1  0.998  0.502  0.750  1.0
  O  O32  1  0.521  0.479  0.938  1.0
  O  O33  1  0.479  0.521  0.438  1.0
  O  O34  1  0.355  0.645  0.463  1.0
  O  O35  1  0.312  0.688  0.963  1.0
  O  O36  1  0.836  0.670  0.748  1.0
  O  O37  1  0.670  0.836  0.248  1.0
  O  O38  1  0.665  0.832  0.747  1.0
  O  O39  1  0.022  0.978  0.480  1.0
  O  O40  1  0.978  0.022  0.980  1.0
  O  O41  1  0.330  0.164  0.748  1.0
[/CIF]
.