The structure described by Cu3Sb4(OF)6 crystallizes in the cubic I-43m space group. Cu(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing CuO2F4 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. O(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Sb(1) atoms. F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cu3Sb4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.072
_cell_length_b   7.072
_cell_length_c   7.072
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   272.230
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Sb  Sb3  1  0.673  0.673  0.673  1.0
  Sb  Sb4  1  0.327  0.000  0.000  1.0
  Sb  Sb5  1  0.000  0.327  0.000  1.0
  Sb  Sb6  1  0.000  0.000  0.327  1.0
  O  O7  1  0.747  0.747  0.000  1.0
  O  O8  1  0.253  0.000  0.253  1.0
  O  O9  1  0.000  0.253  0.253  1.0
  O  O10  1  0.253  0.253  0.000  1.0
  O  O11  1  0.747  0.000  0.747  1.0
  O  O12  1  0.000  0.747  0.747  1.0
  F  F13  1  0.500  0.250  0.750  1.0
  F  F14  1  0.750  0.250  0.500  1.0
  F  F15  1  0.750  0.500  0.250  1.0
  F  F16  1  0.500  0.750  0.250  1.0
  F  F17  1  0.250  0.500  0.750  1.0
  F  F18  1  0.250  0.750  0.500  1.0
[/CIF]
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The structure described by Cu3Sb4(OF)6 crystallizes in the cubic I-43m space group. Cu(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing CuO2F4 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. O(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Sb(1) atoms. F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cu3Sb4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.072
_cell_length_b   7.072
_cell_length_c   7.072
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   272.230
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Sb  Sb3  1  0.673  0.673  0.673  1.0
  Sb  Sb4  1  0.327  0.000  0.000  1.0
  Sb  Sb5  1  0.000  0.327  0.000  1.0
  Sb  Sb6  1  0.000  0.000  0.327  1.0
  O  O7  1  0.747  0.747  0.000  1.0
  O  O8  1  0.253  0.000  0.253  1.0
  O  O9  1  0.000  0.253  0.253  1.0
  O  O10  1  0.253  0.253  0.000  1.0
  O  O11  1  0.747  0.000  0.747  1.0
  O  O12  1  0.000  0.747  0.747  1.0
  F  F13  1  0.500  0.250  0.750  1.0
  F  F14  1  0.750  0.250  0.500  1.0
  F  F15  1  0.750  0.500  0.250  1.0
  F  F16  1  0.500  0.750  0.250  1.0
  F  F17  1  0.250  0.500  0.750  1.0
  F  F18  1  0.250  0.750  0.500  1.0
[/CIF]
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