The compound described by CaCu3Fe4O12 crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CaO12 cuboctahedra that share faces with two equivalent Fe(2)O6 octahedra and faces with six equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 44-45°. In the second Fe site, Fe(2) 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 Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Fe(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_CaFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.424
_cell_length_b   6.446
_cell_length_c   6.446
_cell_angle_alpha   109.549
_cell_angle_beta   109.398
_cell_angle_gamma   109.397
_symmetry_Int_Tables_number   1
_cell_volume   205.688
_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
  Ca  Ca0  1  1.000  1.000  1.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  1.000  1.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  1.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.833  0.314  0.144  1.0
  O  O9  1  0.167  0.686  0.856  1.0
  O  O10  1  0.830  0.687  0.519  1.0
  O  O11  1  0.312  0.481  0.168  1.0
  O  O12  1  0.481  0.170  0.314  1.0
  O  O13  1  0.144  0.832  0.313  1.0
  O  O14  1  0.689  0.856  0.170  1.0
  O  O15  1  0.519  0.830  0.686  1.0
  O  O16  1  0.170  0.313  0.481  1.0
  O  O17  1  0.688  0.519  0.832  1.0
  O  O18  1  0.856  0.168  0.687  1.0
  O  O19  1  0.311  0.144  0.830  1.0
[/CIF]
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The compound described by CaCu3Fe4O12 crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CaO12 cuboctahedra that share faces with two equivalent Fe(2)O6 octahedra and faces with six equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 44-45°. In the second Fe site, Fe(2) 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 Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Fe(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_CaFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.424
_cell_length_b   6.446
_cell_length_c   6.446
_cell_angle_alpha   109.549
_cell_angle_beta   109.398
_cell_angle_gamma   109.397
_symmetry_Int_Tables_number   1
_cell_volume   205.688
_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
  Ca  Ca0  1  1.000  1.000  1.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  1.000  1.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  1.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.833  0.314  0.144  1.0
  O  O9  1  0.167  0.686  0.856  1.0
  O  O10  1  0.830  0.687  0.519  1.0
  O  O11  1  0.312  0.481  0.168  1.0
  O  O12  1  0.481  0.170  0.314  1.0
  O  O13  1  0.144  0.832  0.313  1.0
  O  O14  1  0.689  0.856  0.170  1.0
  O  O15  1  0.519  0.830  0.686  1.0
  O  O16  1  0.170  0.313  0.481  1.0
  O  O17  1  0.688  0.519  0.832  1.0
  O  O18  1  0.856  0.168  0.687  1.0
  O  O19  1  0.311  0.144  0.830  1.0
[/CIF]
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