The compound described by Pr2CuO4 crystallizes in the tetragonal I4/mmm space group. Pr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Pr(1) and two equivalent Cu(1) atoms to form distorted OPr4Cu2 octahedra that share corners with two equivalent O(2)Pr4Cu2 octahedra, corners with twelve equivalent O(1)Pr4 tetrahedra, edges with two equivalent O(2)Pr4Cu2 octahedra, edges with two equivalent O(1)Pr4 tetrahedra, and faces with four equivalent O(2)Pr4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent Pr(1) atoms to form OPr4 tetrahedra that share corners with twelve equivalent O(2)Pr4Cu2 octahedra, corners with four equivalent O(1)Pr4 tetrahedra, edges with two equivalent O(2)Pr4Cu2 octahedra, and edges with four equivalent O(1)Pr4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.968
_cell_length_b   3.968
_cell_length_c   6.804
_cell_angle_alpha   106.955
_cell_angle_beta   106.955
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.616
_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
  Pr  Pr0  1  0.649  0.649  0.297  1.0
  Pr  Pr1  1  0.351  0.351  0.703  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
[/CIF]
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The compound described by Pr2CuO4 crystallizes in the tetragonal I4/mmm space group. Pr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Pr(1) and two equivalent Cu(1) atoms to form distorted OPr4Cu2 octahedra that share corners with two equivalent O(2)Pr4Cu2 octahedra, corners with twelve equivalent O(1)Pr4 tetrahedra, edges with two equivalent O(2)Pr4Cu2 octahedra, edges with two equivalent O(1)Pr4 tetrahedra, and faces with four equivalent O(2)Pr4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent Pr(1) atoms to form OPr4 tetrahedra that share corners with twelve equivalent O(2)Pr4Cu2 octahedra, corners with four equivalent O(1)Pr4 tetrahedra, edges with two equivalent O(2)Pr4Cu2 octahedra, and edges with four equivalent O(1)Pr4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.968
_cell_length_b   3.968
_cell_length_c   6.804
_cell_angle_alpha   106.955
_cell_angle_beta   106.955
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.616
_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
  Pr  Pr0  1  0.649  0.649  0.297  1.0
  Pr  Pr1  1  0.351  0.351  0.703  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
[/CIF]
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