The material structure described by NdBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Nd(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.925
_cell_length_b   3.925
_cell_length_c   12.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.076
_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
  Ba  Ba0  1  0.500  0.500  0.806  1.0
  Ba  Ba1  1  0.500  0.500  0.194  1.0
  Nd  Nd2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.359  1.0
  Cu  Cu4  1  0.000  0.000  0.641  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.852  1.0
  O  O7  1  0.000  0.000  0.148  1.0
  O  O8  1  0.500  0.000  0.628  1.0
  O  O9  1  0.000  0.500  0.628  1.0
  O  O10  1  0.500  0.000  0.372  1.0
  O  O11  1  0.000  0.500  0.372  1.0
[/CIF]
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The material structure described by NdBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Nd(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.925
_cell_length_b   3.925
_cell_length_c   12.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.076
_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
  Ba  Ba0  1  0.500  0.500  0.806  1.0
  Ba  Ba1  1  0.500  0.500  0.194  1.0
  Nd  Nd2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.359  1.0
  Cu  Cu4  1  0.000  0.000  0.641  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.852  1.0
  O  O7  1  0.000  0.000  0.148  1.0
  O  O8  1  0.500  0.000  0.628  1.0
  O  O9  1  0.000  0.500  0.628  1.0
  O  O10  1  0.500  0.000  0.372  1.0
  O  O11  1  0.000  0.500  0.372  1.0
[/CIF]
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