The compound described by LaNdCuO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Nd(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Cu(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Nd(1), four equivalent La(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Nd(1), one La(1), and one Cu(1) atom. In the third O site, O(3) is bonded to two equivalent Nd(1), two equivalent La(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_LaNdCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.052
_cell_length_b   7.052
_cell_length_c   7.052
_cell_angle_alpha   148.821
_cell_angle_beta   148.821
_cell_angle_gamma   44.676
_symmetry_Int_Tables_number   1
_cell_volume   93.723
_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  0.360  0.360  0.000  1.0
  Nd  Nd1  1  0.636  0.636  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.814  0.814  0.000  1.0
  O  O4  1  0.184  0.184  0.000  1.0
  O  O5  1  0.003  0.503  0.500  1.0
  O  O6  1  0.503  0.003  0.500  1.0
[/CIF]
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The compound described by LaNdCuO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Nd(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Cu(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Nd(1), four equivalent La(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Nd(1), one La(1), and one Cu(1) atom. In the third O site, O(3) is bonded to two equivalent Nd(1), two equivalent La(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_LaNdCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.052
_cell_length_b   7.052
_cell_length_c   7.052
_cell_angle_alpha   148.821
_cell_angle_beta   148.821
_cell_angle_gamma   44.676
_symmetry_Int_Tables_number   1
_cell_volume   93.723
_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  0.360  0.360  0.000  1.0
  Nd  Nd1  1  0.636  0.636  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.814  0.814  0.000  1.0
  O  O4  1  0.184  0.184  0.000  1.0
  O  O5  1  0.003  0.503  0.500  1.0
  O  O6  1  0.503  0.003  0.500  1.0
[/CIF]
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