The material described by Pr2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1), one V(1), and one Fe(1) atom to form distorted corner-sharing OPr2VFe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Pr(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Pr(1), one V(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Pr2VFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.527
_cell_length_c   9.661
_cell_angle_alpha   55.144
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.167
_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  0.554  0.737  0.750  1.0
  Pr  Pr1  1  0.054  0.263  0.750  1.0
  Pr  Pr2  1  0.446  0.263  0.250  1.0
  Pr  Pr3  1  0.946  0.737  0.250  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.975  0.838  0.752  1.0
  O  O9  1  0.475  0.162  0.748  1.0
  O  O10  1  0.025  0.162  0.248  1.0
  O  O11  1  0.525  0.838  0.252  1.0
  O  O12  1  0.793  0.251  0.953  1.0
  O  O13  1  0.293  0.749  0.547  1.0
  O  O14  1  0.208  0.345  0.453  1.0
  O  O15  1  0.708  0.655  0.047  1.0
  O  O16  1  0.207  0.749  0.047  1.0
  O  O17  1  0.707  0.251  0.453  1.0
  O  O18  1  0.792  0.655  0.547  1.0
  O  O19  1  0.292  0.345  0.953  1.0
[/CIF]
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The material described by Pr2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1), one V(1), and one Fe(1) atom to form distorted corner-sharing OPr2VFe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Pr(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Pr(1), one V(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Pr2VFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.527
_cell_length_c   9.661
_cell_angle_alpha   55.144
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.167
_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  0.554  0.737  0.750  1.0
  Pr  Pr1  1  0.054  0.263  0.750  1.0
  Pr  Pr2  1  0.446  0.263  0.250  1.0
  Pr  Pr3  1  0.946  0.737  0.250  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.975  0.838  0.752  1.0
  O  O9  1  0.475  0.162  0.748  1.0
  O  O10  1  0.025  0.162  0.248  1.0
  O  O11  1  0.525  0.838  0.252  1.0
  O  O12  1  0.793  0.251  0.953  1.0
  O  O13  1  0.293  0.749  0.547  1.0
  O  O14  1  0.208  0.345  0.453  1.0
  O  O15  1  0.708  0.655  0.047  1.0
  O  O16  1  0.207  0.749  0.047  1.0
  O  O17  1  0.707  0.251  0.453  1.0
  O  O18  1  0.792  0.655  0.547  1.0
  O  O19  1  0.292  0.345  0.953  1.0
[/CIF]
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