The material described by PrFe4(CuO4)3 crystallizes in the cubic Im-3 space group. Pr(1) is bonded to twelve equivalent O(1) atoms to form PrO12 cuboctahedra that share faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Fe(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_PrFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.496
_cell_length_b   6.496
_cell_length_c   6.496
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   211.063
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.166  0.855  0.689  1.0
  O  O9  1  0.834  0.145  0.311  1.0
  O  O10  1  0.834  0.523  0.689  1.0
  O  O11  1  0.166  0.477  0.311  1.0
  O  O12  1  0.855  0.689  0.166  1.0
  O  O13  1  0.145  0.311  0.834  1.0
  O  O14  1  0.523  0.689  0.834  1.0
  O  O15  1  0.477  0.311  0.166  1.0
  O  O16  1  0.689  0.166  0.855  1.0
  O  O17  1  0.311  0.834  0.145  1.0
  O  O18  1  0.689  0.834  0.523  1.0
  O  O19  1  0.311  0.166  0.477  1.0
[/CIF]
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The material described by PrFe4(CuO4)3 crystallizes in the cubic Im-3 space group. Pr(1) is bonded to twelve equivalent O(1) atoms to form PrO12 cuboctahedra that share faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Fe(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_PrFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.496
_cell_length_b   6.496
_cell_length_c   6.496
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   211.063
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.166  0.855  0.689  1.0
  O  O9  1  0.834  0.145  0.311  1.0
  O  O10  1  0.834  0.523  0.689  1.0
  O  O11  1  0.166  0.477  0.311  1.0
  O  O12  1  0.855  0.689  0.166  1.0
  O  O13  1  0.145  0.311  0.834  1.0
  O  O14  1  0.523  0.689  0.834  1.0
  O  O15  1  0.477  0.311  0.166  1.0
  O  O16  1  0.689  0.166  0.855  1.0
  O  O17  1  0.311  0.834  0.145  1.0
  O  O18  1  0.689  0.834  0.523  1.0
  O  O19  1  0.311  0.166  0.477  1.0
[/CIF]
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