The crystal structure described by La2CuO4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. La(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-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 five equivalent La(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_La2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.118
_cell_length_b   7.115
_cell_length_c   3.820
_cell_angle_alpha   74.478
_cell_angle_beta   74.389
_cell_angle_gamma   31.133
_symmetry_Int_Tables_number   1
_cell_volume   96.053
_cell_formula_units_Z   1
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  0.362  0.360  0.640  1.0
  La  La1  1  0.640  0.638  0.362  1.0
  Cu  Cu2  1  0.998  0.002  0.998  1.0
  O  O3  1  0.001  0.999  0.498  1.0
  O  O4  1  0.498  0.502  0.001  1.0
  O  O5  1  0.159  0.212  0.788  1.0
  O  O6  1  0.788  0.841  0.159  1.0
[/CIF]
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The crystal structure described by La2CuO4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. La(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-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 five equivalent La(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_La2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.118
_cell_length_b   7.115
_cell_length_c   3.820
_cell_angle_alpha   74.478
_cell_angle_beta   74.389
_cell_angle_gamma   31.133
_symmetry_Int_Tables_number   1
_cell_volume   96.053
_cell_formula_units_Z   1
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  0.362  0.360  0.640  1.0
  La  La1  1  0.640  0.638  0.362  1.0
  Cu  Cu2  1  0.998  0.002  0.998  1.0
  O  O3  1  0.001  0.999  0.498  1.0
  O  O4  1  0.498  0.502  0.001  1.0
  O  O5  1  0.159  0.212  0.788  1.0
  O  O6  1  0.788  0.841  0.159  1.0
[/CIF]
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