The material described by PrBa2Cu3O6 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Pr(1) is bonded to four equivalent O(3) atoms to form corner-sharing PrO4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Cu(1) atom. In the second O site, O(2) is bonded to four Ba(1,1) and two equivalent Cu(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Pr(1) and two equivalent Cu(1) atoms to form corner-sharing OPr2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_Ba2Pr(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.839
_cell_length_b   3.839
_cell_length_c   13.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.587
_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  0.000  0.000  0.649  1.0
  Ba  Ba1  1  0.000  0.000  0.351  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.839  1.0
  Cu  Cu4  1  0.500  0.500  0.161  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.500  0.500  0.704  1.0
  O  O7  1  0.500  0.500  0.296  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.000  0.500  0.907  1.0
  O  O11  1  0.500  0.000  0.093  1.0
[/CIF]
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The material described by PrBa2Cu3O6 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Pr(1) is bonded to four equivalent O(3) atoms to form corner-sharing PrO4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Cu(1) atom. In the second O site, O(2) is bonded to four Ba(1,1) and two equivalent Cu(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Pr(1) and two equivalent Cu(1) atoms to form corner-sharing OPr2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_Ba2Pr(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.839
_cell_length_b   3.839
_cell_length_c   13.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.587
_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  0.000  0.000  0.649  1.0
  Ba  Ba1  1  0.000  0.000  0.351  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.839  1.0
  Cu  Cu4  1  0.500  0.500  0.161  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.500  0.500  0.704  1.0
  O  O7  1  0.500  0.500  0.296  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.000  0.500  0.907  1.0
  O  O11  1  0.500  0.000  0.093  1.0
[/CIF]
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