The crystal structure described by Nd2CuO4 crystallizes in the orthorhombic Cmce space group. Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four 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 13°. There are two inequivalent O sites. In the first O site, O(1) 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(2) is bonded in a 5-coordinate geometry to four equivalent Nd(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.915
_cell_length_b   6.915
_cell_length_c   5.597
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   135.387
_symmetry_Int_Tables_number   1
_cell_volume   187.962
_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
  Nd  Nd0  1  0.361  0.639  0.018  1.0
  Nd  Nd1  1  0.639  0.361  0.982  1.0
  Nd  Nd2  1  0.139  0.861  0.518  1.0
  Nd  Nd3  1  0.861  0.139  0.482  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  0.267  0.233  0.250  1.0
  O  O7  1  0.233  0.267  0.750  1.0
  O  O8  1  0.733  0.767  0.750  1.0
  O  O9  1  0.767  0.733  0.250  1.0
  O  O10  1  0.187  0.813  0.926  1.0
  O  O11  1  0.813  0.187  0.074  1.0
  O  O12  1  0.687  0.313  0.574  1.0
  O  O13  1  0.313  0.687  0.426  1.0
[/CIF]
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The crystal structure described by Nd2CuO4 crystallizes in the orthorhombic Cmce space group. Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four 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 13°. There are two inequivalent O sites. In the first O site, O(1) 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(2) is bonded in a 5-coordinate geometry to four equivalent Nd(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.915
_cell_length_b   6.915
_cell_length_c   5.597
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   135.387
_symmetry_Int_Tables_number   1
_cell_volume   187.962
_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
  Nd  Nd0  1  0.361  0.639  0.018  1.0
  Nd  Nd1  1  0.639  0.361  0.982  1.0
  Nd  Nd2  1  0.139  0.861  0.518  1.0
  Nd  Nd3  1  0.861  0.139  0.482  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  0.267  0.233  0.250  1.0
  O  O7  1  0.233  0.267  0.750  1.0
  O  O8  1  0.733  0.767  0.750  1.0
  O  O9  1  0.767  0.733  0.250  1.0
  O  O10  1  0.187  0.813  0.926  1.0
  O  O11  1  0.813  0.187  0.074  1.0
  O  O12  1  0.687  0.313  0.574  1.0
  O  O13  1  0.313  0.687  0.426  1.0
[/CIF]
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