The material structure described by Fe4Zn(CuO4)3 crystallizes in the trigonal R-3 space group. 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 Zn(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 Zn(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. Zn(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted ZnO12 cuboctahedra that share faces with two equivalent Fe(2)O6 octahedra and faces with six equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1), one Cu(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.414
_cell_length_b   6.415
_cell_length_c   6.384
_cell_angle_alpha   109.375
_cell_angle_beta   109.379
_cell_angle_gamma   109.553
_symmetry_Int_Tables_number   1
_cell_volume   202.470
_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
  Zn  Zn0  1  1.000  1.000  1.000  1.0
  Fe  Fe1  1  1.000  0.500  1.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.000  0.000  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  0.312  0.144  0.834  1.0
  O  O9  1  0.688  0.856  0.166  1.0
  O  O10  1  0.687  0.519  0.830  1.0
  O  O11  1  0.481  0.168  0.311  1.0
  O  O12  1  0.168  0.312  0.478  1.0
  O  O13  1  0.832  0.313  0.144  1.0
  O  O14  1  0.856  0.168  0.690  1.0
  O  O15  1  0.832  0.688  0.522  1.0
  O  O16  1  0.313  0.481  0.170  1.0
  O  O17  1  0.519  0.832  0.689  1.0
  O  O18  1  0.168  0.687  0.856  1.0
  O  O19  1  0.144  0.832  0.310  1.0
[/CIF]
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The material structure described by Fe4Zn(CuO4)3 crystallizes in the trigonal R-3 space group. 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 Zn(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 Zn(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. Zn(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted ZnO12 cuboctahedra that share faces with two equivalent Fe(2)O6 octahedra and faces with six equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1), one Cu(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.414
_cell_length_b   6.415
_cell_length_c   6.384
_cell_angle_alpha   109.375
_cell_angle_beta   109.379
_cell_angle_gamma   109.553
_symmetry_Int_Tables_number   1
_cell_volume   202.470
_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
  Zn  Zn0  1  1.000  1.000  1.000  1.0
  Fe  Fe1  1  1.000  0.500  1.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.000  0.000  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  0.312  0.144  0.834  1.0
  O  O9  1  0.688  0.856  0.166  1.0
  O  O10  1  0.687  0.519  0.830  1.0
  O  O11  1  0.481  0.168  0.311  1.0
  O  O12  1  0.168  0.312  0.478  1.0
  O  O13  1  0.832  0.313  0.144  1.0
  O  O14  1  0.856  0.168  0.690  1.0
  O  O15  1  0.832  0.688  0.522  1.0
  O  O16  1  0.313  0.481  0.170  1.0
  O  O17  1  0.519  0.832  0.689  1.0
  O  O18  1  0.168  0.687  0.856  1.0
  O  O19  1  0.144  0.832  0.310  1.0
[/CIF]
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