The structure described by YFe4(CuO4)3 crystallizes in the cubic Im-3 space group. Y(1) is bonded to twelve equivalent O(1) atoms to form YO12 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 Y(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 Y(1), two equivalent Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.447
_cell_length_b   6.447
_cell_length_c   6.447
_cell_angle_alpha   70.564
_cell_angle_beta   70.588
_cell_angle_gamma   109.567
_symmetry_Int_Tables_number   1
_cell_volume   206.317
_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
  Y  Y0  1  0.000  0.000  1.000  1.0
  Fe  Fe1  1  0.500  1.000  0.000  1.0
  Fe  Fe2  1  1.000  1.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  1.000  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  0.500  0.500  1.000  1.0
  Cu  Cu7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.692  0.528  0.164  1.0
  O  O9  1  0.308  0.472  0.836  1.0
  O  O10  1  0.692  0.856  0.836  1.0
  O  O11  1  0.308  0.144  0.164  1.0
  O  O12  1  0.835  0.307  0.857  1.0
  O  O13  1  0.165  0.693  0.143  1.0
  O  O14  1  0.165  0.307  0.528  1.0
  O  O15  1  0.835  0.693  0.472  1.0
  O  O16  1  0.472  0.165  0.693  1.0
  O  O17  1  0.528  0.835  0.307  1.0
  O  O18  1  0.142  0.835  0.693  1.0
  O  O19  1  0.858  0.165  0.307  1.0
[/CIF]
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The structure described by YFe4(CuO4)3 crystallizes in the cubic Im-3 space group. Y(1) is bonded to twelve equivalent O(1) atoms to form YO12 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 Y(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 Y(1), two equivalent Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.447
_cell_length_b   6.447
_cell_length_c   6.447
_cell_angle_alpha   70.564
_cell_angle_beta   70.588
_cell_angle_gamma   109.567
_symmetry_Int_Tables_number   1
_cell_volume   206.317
_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
  Y  Y0  1  0.000  0.000  1.000  1.0
  Fe  Fe1  1  0.500  1.000  0.000  1.0
  Fe  Fe2  1  1.000  1.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  1.000  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  0.500  0.500  1.000  1.0
  Cu  Cu7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.692  0.528  0.164  1.0
  O  O9  1  0.308  0.472  0.836  1.0
  O  O10  1  0.692  0.856  0.836  1.0
  O  O11  1  0.308  0.144  0.164  1.0
  O  O12  1  0.835  0.307  0.857  1.0
  O  O13  1  0.165  0.693  0.143  1.0
  O  O14  1  0.165  0.307  0.528  1.0
  O  O15  1  0.835  0.693  0.472  1.0
  O  O16  1  0.472  0.165  0.693  1.0
  O  O17  1  0.528  0.835  0.307  1.0
  O  O18  1  0.142  0.835  0.693  1.0
  O  O19  1  0.858  0.165  0.307  1.0
[/CIF]
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