The compound described by NdBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_Ba2NdCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.894
_cell_length_b   3.958
_cell_length_c   11.899
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.413
_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  0.821  1.0
  Ba  Ba1  1  0.500  0.500  0.179  1.0
  Nd  Nd2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.653  1.0
  Cu  Cu4  1  0.000  0.000  0.347  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.842  1.0
  O  O7  1  0.000  0.000  0.158  1.0
  O  O8  1  0.000  0.500  0.629  1.0
  O  O9  1  0.000  0.500  0.371  1.0
  O  O10  1  0.500  0.000  0.628  1.0
  O  O11  1  0.500  0.000  0.372  1.0
  O  O12  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by NdBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_Ba2NdCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.894
_cell_length_b   3.958
_cell_length_c   11.899
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.413
_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  0.821  1.0
  Ba  Ba1  1  0.500  0.500  0.179  1.0
  Nd  Nd2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.653  1.0
  Cu  Cu4  1  0.000  0.000  0.347  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.842  1.0
  O  O7  1  0.000  0.000  0.158  1.0
  O  O8  1  0.000  0.500  0.629  1.0
  O  O9  1  0.000  0.500  0.371  1.0
  O  O10  1  0.500  0.000  0.628  1.0
  O  O11  1  0.500  0.000  0.372  1.0
  O  O12  1  0.000  0.500  0.000  1.0
[/CIF]
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