The compound described by PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1) and two equivalent Hf(1) atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_PrHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.759
_cell_length_b   5.889
_cell_length_c   8.157
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.660
_cell_formula_units_Z   4
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  0.504  0.061  0.250  1.0
  Pr  Pr1  1  0.004  0.439  0.750  1.0
  Pr  Pr2  1  0.996  0.561  0.250  1.0
  Pr  Pr3  1  0.496  0.939  0.750  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.000  0.000  0.500  1.0
  Hf  Hf6  1  0.500  0.500  0.000  1.0
  Hf  Hf7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.084  0.031  0.750  1.0
  O  O9  1  0.689  0.195  0.543  1.0
  O  O10  1  0.689  0.195  0.957  1.0
  O  O11  1  0.189  0.305  0.043  1.0
  O  O12  1  0.189  0.305  0.457  1.0
  O  O13  1  0.584  0.469  0.250  1.0
  O  O14  1  0.416  0.531  0.750  1.0
  O  O15  1  0.811  0.695  0.543  1.0
  O  O16  1  0.811  0.695  0.957  1.0
  O  O17  1  0.311  0.805  0.043  1.0
  O  O18  1  0.311  0.805  0.457  1.0
  O  O19  1  0.916  0.969  0.250  1.0
[/CIF]
.
The compound described by PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1) and two equivalent Hf(1) atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_PrHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.759
_cell_length_b   5.889
_cell_length_c   8.157
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.660
_cell_formula_units_Z   4
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  0.504  0.061  0.250  1.0
  Pr  Pr1  1  0.004  0.439  0.750  1.0
  Pr  Pr2  1  0.996  0.561  0.250  1.0
  Pr  Pr3  1  0.496  0.939  0.750  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.000  0.000  0.500  1.0
  Hf  Hf6  1  0.500  0.500  0.000  1.0
  Hf  Hf7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.084  0.031  0.750  1.0
  O  O9  1  0.689  0.195  0.543  1.0
  O  O10  1  0.689  0.195  0.957  1.0
  O  O11  1  0.189  0.305  0.043  1.0
  O  O12  1  0.189  0.305  0.457  1.0
  O  O13  1  0.584  0.469  0.250  1.0
  O  O14  1  0.416  0.531  0.750  1.0
  O  O15  1  0.811  0.695  0.543  1.0
  O  O16  1  0.811  0.695  0.957  1.0
  O  O17  1  0.311  0.805  0.043  1.0
  O  O18  1  0.311  0.805  0.457  1.0
  O  O19  1  0.916  0.969  0.250  1.0
[/CIF]
.