The crystal structure described by Pr2CuO4 crystallizes in the orthorhombic Cmce space group. Pr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1) and one Cu(1) atom. In the second O site, O(2) is bonded to four equivalent Pr(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OPr4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Pr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   6.993
_cell_length_c   5.583
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   135.629
_symmetry_Int_Tables_number   1
_cell_volume   190.920
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.639  0.361  0.983  1.0
  Pr  Pr1  1  0.361  0.639  0.017  1.0
  Pr  Pr2  1  0.861  0.139  0.483  1.0
  Pr  Pr3  1  0.139  0.861  0.517  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.814  0.186  0.069  1.0
  O  O7  1  0.186  0.814  0.931  1.0
  O  O8  1  0.686  0.314  0.569  1.0
  O  O9  1  0.314  0.686  0.431  1.0
  O  O10  1  0.235  0.265  0.750  1.0
  O  O11  1  0.265  0.235  0.250  1.0
  O  O12  1  0.735  0.765  0.750  1.0
  O  O13  1  0.765  0.735  0.250  1.0
[/CIF]
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The crystal structure described by Pr2CuO4 crystallizes in the orthorhombic Cmce space group. Pr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1) and one Cu(1) atom. In the second O site, O(2) is bonded to four equivalent Pr(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OPr4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Pr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   6.993
_cell_length_c   5.583
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   135.629
_symmetry_Int_Tables_number   1
_cell_volume   190.920
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.639  0.361  0.983  1.0
  Pr  Pr1  1  0.361  0.639  0.017  1.0
  Pr  Pr2  1  0.861  0.139  0.483  1.0
  Pr  Pr3  1  0.139  0.861  0.517  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.814  0.186  0.069  1.0
  O  O7  1  0.186  0.814  0.931  1.0
  O  O8  1  0.686  0.314  0.569  1.0
  O  O9  1  0.314  0.686  0.431  1.0
  O  O10  1  0.235  0.265  0.750  1.0
  O  O11  1  0.265  0.235  0.250  1.0
  O  O12  1  0.735  0.765  0.750  1.0
  O  O13  1  0.765  0.735  0.250  1.0
[/CIF]
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