The material structure described by La2CuO4 crystallizes in the orthorhombic Cmce 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 9°. 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 corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 5-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   7.078
_cell_length_b   7.078
_cell_length_c   5.543
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   135.535
_symmetry_Int_Tables_number   1
_cell_volume   194.542
_cell_formula_units_Z   2
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  0.361  0.639  0.985  1.0
  La  La1  1  0.639  0.361  0.015  1.0
  La  La2  1  0.861  0.139  0.515  1.0
  La  La3  1  0.139  0.861  0.485  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.261  0.239  0.750  1.0
  O  O7  1  0.813  0.187  0.940  1.0
  O  O8  1  0.687  0.313  0.440  1.0
  O  O9  1  0.239  0.261  0.250  1.0
  O  O10  1  0.761  0.739  0.750  1.0
  O  O11  1  0.313  0.687  0.560  1.0
  O  O12  1  0.187  0.813  0.060  1.0
  O  O13  1  0.739  0.761  0.250  1.0
[/CIF]
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The material structure described by La2CuO4 crystallizes in the orthorhombic Cmce 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 9°. 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 corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 5-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   7.078
_cell_length_b   7.078
_cell_length_c   5.543
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   135.535
_symmetry_Int_Tables_number   1
_cell_volume   194.542
_cell_formula_units_Z   2
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  0.361  0.639  0.985  1.0
  La  La1  1  0.639  0.361  0.015  1.0
  La  La2  1  0.861  0.139  0.515  1.0
  La  La3  1  0.139  0.861  0.485  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.261  0.239  0.750  1.0
  O  O7  1  0.813  0.187  0.940  1.0
  O  O8  1  0.687  0.313  0.440  1.0
  O  O9  1  0.239  0.261  0.250  1.0
  O  O10  1  0.761  0.739  0.750  1.0
  O  O11  1  0.313  0.687  0.560  1.0
  O  O12  1  0.187  0.813  0.060  1.0
  O  O13  1  0.739  0.761  0.250  1.0
[/CIF]
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