The structure described by NdCuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_NdCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.335
_cell_length_b   6.342
_cell_length_c   7.177
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.830
_cell_formula_units_Z   4
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  0.974  0.899  0.750  1.0
  Nd  Nd1  1  0.026  0.101  0.250  1.0
  Nd  Nd2  1  0.474  0.601  0.250  1.0
  Nd  Nd3  1  0.526  0.399  0.750  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.101  0.528  0.750  1.0
  O  O9  1  0.218  0.840  0.045  1.0
  O  O10  1  0.218  0.840  0.455  1.0
  O  O11  1  0.282  0.340  0.045  1.0
  O  O12  1  0.282  0.340  0.455  1.0
  O  O13  1  0.399  0.028  0.750  1.0
  O  O14  1  0.601  0.972  0.250  1.0
  O  O15  1  0.718  0.660  0.545  1.0
  O  O16  1  0.718  0.660  0.955  1.0
  O  O17  1  0.782  0.160  0.545  1.0
  O  O18  1  0.782  0.160  0.955  1.0
  O  O19  1  0.899  0.472  0.250  1.0
[/CIF]
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The structure described by NdCuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_NdCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.335
_cell_length_b   6.342
_cell_length_c   7.177
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.830
_cell_formula_units_Z   4
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  0.974  0.899  0.750  1.0
  Nd  Nd1  1  0.026  0.101  0.250  1.0
  Nd  Nd2  1  0.474  0.601  0.250  1.0
  Nd  Nd3  1  0.526  0.399  0.750  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.101  0.528  0.750  1.0
  O  O9  1  0.218  0.840  0.045  1.0
  O  O10  1  0.218  0.840  0.455  1.0
  O  O11  1  0.282  0.340  0.045  1.0
  O  O12  1  0.282  0.340  0.455  1.0
  O  O13  1  0.399  0.028  0.750  1.0
  O  O14  1  0.601  0.972  0.250  1.0
  O  O15  1  0.718  0.660  0.545  1.0
  O  O16  1  0.718  0.660  0.955  1.0
  O  O17  1  0.782  0.160  0.545  1.0
  O  O18  1  0.782  0.160  0.955  1.0
  O  O19  1  0.899  0.472  0.250  1.0
[/CIF]
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