The material structure described by PrFeO3 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(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_PrFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.636
_cell_length_c   7.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.456
_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  0.012  0.949  0.750  1.0
  Pr  Pr1  1  0.512  0.551  0.250  1.0
  Pr  Pr2  1  0.488  0.449  0.750  1.0
  Pr  Pr3  1  0.988  0.051  0.250  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.707  0.293  0.454  1.0
  O  O9  1  0.207  0.207  0.546  1.0
  O  O10  1  0.793  0.793  0.046  1.0
  O  O11  1  0.293  0.707  0.954  1.0
  O  O12  1  0.293  0.707  0.546  1.0
  O  O13  1  0.793  0.793  0.454  1.0
  O  O14  1  0.207  0.207  0.954  1.0
  O  O15  1  0.707  0.293  0.046  1.0
  O  O16  1  0.086  0.478  0.250  1.0
  O  O17  1  0.586  0.022  0.750  1.0
  O  O18  1  0.414  0.978  0.250  1.0
  O  O19  1  0.914  0.522  0.750  1.0
[/CIF]
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The material structure described by PrFeO3 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(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_PrFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.636
_cell_length_c   7.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.456
_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  0.012  0.949  0.750  1.0
  Pr  Pr1  1  0.512  0.551  0.250  1.0
  Pr  Pr2  1  0.488  0.449  0.750  1.0
  Pr  Pr3  1  0.988  0.051  0.250  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.707  0.293  0.454  1.0
  O  O9  1  0.207  0.207  0.546  1.0
  O  O10  1  0.793  0.793  0.046  1.0
  O  O11  1  0.293  0.707  0.954  1.0
  O  O12  1  0.293  0.707  0.546  1.0
  O  O13  1  0.793  0.793  0.454  1.0
  O  O14  1  0.207  0.207  0.954  1.0
  O  O15  1  0.707  0.293  0.046  1.0
  O  O16  1  0.086  0.478  0.250  1.0
  O  O17  1  0.586  0.022  0.750  1.0
  O  O18  1  0.414  0.978  0.250  1.0
  O  O19  1  0.914  0.522  0.750  1.0
[/CIF]
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