The material structure described by Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Nd2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.761
_cell_length_b   3.761
_cell_length_c   7.013
_cell_angle_alpha   105.552
_cell_angle_beta   105.552
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   91.788
_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
  Nd  Nd0  1  0.362  0.362  0.724  1.0
  Nd  Nd1  1  0.638  0.638  0.276  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.185  0.185  0.370  1.0
  O  O4  1  0.815  0.815  0.630  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Nd2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.761
_cell_length_b   3.761
_cell_length_c   7.013
_cell_angle_alpha   105.552
_cell_angle_beta   105.552
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   91.788
_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
  Nd  Nd0  1  0.362  0.362  0.724  1.0
  Nd  Nd1  1  0.638  0.638  0.276  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.185  0.185  0.370  1.0
  O  O4  1  0.815  0.815  0.630  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
[/CIF]
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