The material structure described by LaNdCuO4 crystallizes in the tetragonal I4mm space group. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. 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 rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent La(1) atoms to form OLa2Nd2 tetrahedra that share corners with twelve equivalent O(2)La2Nd2Cu2 octahedra, corners with four equivalent O(1)La2Nd2 tetrahedra, edges with two equivalent O(2)La2Nd2Cu2 octahedra, and edges with four equivalent O(1)La2Nd2 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent O(2)La2Nd2Cu2 octahedra, corners with twelve equivalent O(1)La2Nd2 tetrahedra, edges with two equivalent O(2)La2Nd2Cu2 octahedra, edges with two equivalent O(1)La2Nd2 tetrahedra, and faces with four equivalent O(2)La2Nd2Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaNdCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.861
_cell_length_b   6.861
_cell_length_c   6.861
_cell_angle_alpha   146.187
_cell_angle_beta   146.187
_cell_angle_gamma   48.569
_symmetry_Int_Tables_number   1
_cell_volume   99.594
_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  0.350  0.350  0.000  1.0
  Nd  Nd1  1  0.650  0.650  0.000  1.0
  Cu  Cu2  1  0.002  0.002  0.000  1.0
  O  O3  1  0.748  0.248  0.500  1.0
  O  O4  1  0.248  0.748  0.500  1.0
  O  O5  1  0.002  0.502  0.500  1.0
  O  O6  1  0.502  0.002  0.500  1.0
[/CIF]
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The material structure described by LaNdCuO4 crystallizes in the tetragonal I4mm space group. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. 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 rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent La(1) atoms to form OLa2Nd2 tetrahedra that share corners with twelve equivalent O(2)La2Nd2Cu2 octahedra, corners with four equivalent O(1)La2Nd2 tetrahedra, edges with two equivalent O(2)La2Nd2Cu2 octahedra, and edges with four equivalent O(1)La2Nd2 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent O(2)La2Nd2Cu2 octahedra, corners with twelve equivalent O(1)La2Nd2 tetrahedra, edges with two equivalent O(2)La2Nd2Cu2 octahedra, edges with two equivalent O(1)La2Nd2 tetrahedra, and faces with four equivalent O(2)La2Nd2Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaNdCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.861
_cell_length_b   6.861
_cell_length_c   6.861
_cell_angle_alpha   146.187
_cell_angle_beta   146.187
_cell_angle_gamma   48.569
_symmetry_Int_Tables_number   1
_cell_volume   99.594
_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  0.350  0.350  0.000  1.0
  Nd  Nd1  1  0.650  0.650  0.000  1.0
  Cu  Cu2  1  0.002  0.002  0.000  1.0
  O  O3  1  0.748  0.248  0.500  1.0
  O  O4  1  0.248  0.748  0.500  1.0
  O  O5  1  0.002  0.502  0.500  1.0
  O  O6  1  0.502  0.002  0.500  1.0
[/CIF]
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