The structure described by Nd2CuO4 crystallizes in the monoclinic C2/m space group. Nd(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(1) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(1)Nd4Cu2 octahedra, corners with twelve equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Cu2 octahedra, edges with two equivalent O(2)Nd4 tetrahedra, and faces with four equivalent O(1)Nd4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with twelve equivalent O(1)Nd4Cu2 octahedra, corners with four equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Cu2 octahedra, and edges with four equivalent O(2)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-71°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.988
_cell_length_b   3.988
_cell_length_c   6.524
_cell_angle_alpha   73.934
_cell_angle_beta   73.934
_cell_angle_gamma   90.081
_symmetry_Int_Tables_number   1
_cell_volume   95.453
_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  0.345  0.345  0.299  1.0
  Nd  Nd1  1  0.655  0.655  0.701  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.753  0.247  0.500  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.247  0.753  0.500  1.0
[/CIF]
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The structure described by Nd2CuO4 crystallizes in the monoclinic C2/m space group. Nd(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(1) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(1)Nd4Cu2 octahedra, corners with twelve equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Cu2 octahedra, edges with two equivalent O(2)Nd4 tetrahedra, and faces with four equivalent O(1)Nd4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with twelve equivalent O(1)Nd4Cu2 octahedra, corners with four equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Cu2 octahedra, and edges with four equivalent O(2)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-71°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.988
_cell_length_b   3.988
_cell_length_c   6.524
_cell_angle_alpha   73.934
_cell_angle_beta   73.934
_cell_angle_gamma   90.081
_symmetry_Int_Tables_number   1
_cell_volume   95.453
_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  0.345  0.345  0.299  1.0
  Nd  Nd1  1  0.655  0.655  0.701  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.753  0.247  0.500  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.247  0.753  0.500  1.0
[/CIF]
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