The compound described by La2CuO4 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent La(1) atoms to form OLa4 tetrahedra that share corners with twelve equivalent O(1)La4Cu2 octahedra, corners with four equivalent O(2)La4 tetrahedra, edges with two equivalent O(1)La4Cu2 octahedra, and edges with four equivalent O(2)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-68°. In the second O site, O(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(1)La4Cu2 octahedra, corners with twelve equivalent O(2)La4 tetrahedra, edges with two equivalent O(1)La4Cu2 octahedra, edges with two equivalent O(2)La4 tetrahedra, and faces with four equivalent O(1)La4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_La2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.897
_cell_length_b   6.897
_cell_length_c   6.897
_cell_angle_alpha   146.387
_cell_angle_beta   146.387
_cell_angle_gamma   48.273
_symmetry_Int_Tables_number   1
_cell_volume   100.141
_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  0.648  0.648  0.000  1.0
  La  La1  1  0.352  0.352  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.250  0.750  0.500  1.0
[/CIF]
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The compound described by La2CuO4 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent La(1) atoms to form OLa4 tetrahedra that share corners with twelve equivalent O(1)La4Cu2 octahedra, corners with four equivalent O(2)La4 tetrahedra, edges with two equivalent O(1)La4Cu2 octahedra, and edges with four equivalent O(2)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-68°. In the second O site, O(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(1)La4Cu2 octahedra, corners with twelve equivalent O(2)La4 tetrahedra, edges with two equivalent O(1)La4Cu2 octahedra, edges with two equivalent O(2)La4 tetrahedra, and faces with four equivalent O(1)La4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_La2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.897
_cell_length_b   6.897
_cell_length_c   6.897
_cell_angle_alpha   146.387
_cell_angle_beta   146.387
_cell_angle_gamma   48.273
_symmetry_Int_Tables_number   1
_cell_volume   100.141
_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  0.648  0.648  0.000  1.0
  La  La1  1  0.352  0.352  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.250  0.750  0.500  1.0
[/CIF]
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