The crystal structure described by Bi3O4F crystallizes in the monoclinic P2/c space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(2), two equivalent O(1), and two equivalent F(1) atoms to form distorted BiO3F2 square pyramids that share corners with four equivalent Bi(2)O6 octahedra, corners with two equivalent Bi(1)O3F2 square pyramids, and edges with three equivalent Bi(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 49-64°. In the second Bi site, Bi(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted BiO6 octahedra that share corners with eight equivalent Bi(1)O3F2 square pyramids and edges with two equivalent Bi(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Bi(2) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Bi(1) and two equivalent Bi(2) atoms. F(1) is bonded in a rectangular see-saw-like geometry to four equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Bi3O4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   5.765
_cell_length_c   9.089
_cell_angle_alpha   80.932
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.930
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.300  0.138  0.807  1.0
  Bi  Bi1  1  0.700  0.638  0.807  1.0
  Bi  Bi2  1  0.803  0.250  0.500  1.0
  Bi  Bi3  1  0.197  0.750  0.500  1.0
  Bi  Bi4  1  0.300  0.362  0.193  1.0
  Bi  Bi5  1  0.700  0.862  0.193  1.0
  O  O6  1  0.438  0.472  0.700  1.0
  O  O7  1  0.562  0.972  0.700  1.0
  O  O8  1  0.076  0.042  0.638  1.0
  O  O9  1  0.924  0.542  0.638  1.0
  O  O10  1  0.076  0.458  0.362  1.0
  O  O11  1  0.924  0.958  0.362  1.0
  O  O12  1  0.438  0.028  0.300  1.0
  O  O13  1  0.562  0.528  0.300  1.0
  F  F14  1  0.623  0.250  0.000  1.0
  F  F15  1  0.377  0.750  0.000  1.0
[/CIF]
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The crystal structure described by Bi3O4F crystallizes in the monoclinic P2/c space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(2), two equivalent O(1), and two equivalent F(1) atoms to form distorted BiO3F2 square pyramids that share corners with four equivalent Bi(2)O6 octahedra, corners with two equivalent Bi(1)O3F2 square pyramids, and edges with three equivalent Bi(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 49-64°. In the second Bi site, Bi(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted BiO6 octahedra that share corners with eight equivalent Bi(1)O3F2 square pyramids and edges with two equivalent Bi(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Bi(2) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Bi(1) and two equivalent Bi(2) atoms. F(1) is bonded in a rectangular see-saw-like geometry to four equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Bi3O4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   5.765
_cell_length_c   9.089
_cell_angle_alpha   80.932
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.930
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.300  0.138  0.807  1.0
  Bi  Bi1  1  0.700  0.638  0.807  1.0
  Bi  Bi2  1  0.803  0.250  0.500  1.0
  Bi  Bi3  1  0.197  0.750  0.500  1.0
  Bi  Bi4  1  0.300  0.362  0.193  1.0
  Bi  Bi5  1  0.700  0.862  0.193  1.0
  O  O6  1  0.438  0.472  0.700  1.0
  O  O7  1  0.562  0.972  0.700  1.0
  O  O8  1  0.076  0.042  0.638  1.0
  O  O9  1  0.924  0.542  0.638  1.0
  O  O10  1  0.076  0.458  0.362  1.0
  O  O11  1  0.924  0.958  0.362  1.0
  O  O12  1  0.438  0.028  0.300  1.0
  O  O13  1  0.562  0.528  0.300  1.0
  F  F14  1  0.623  0.250  0.000  1.0
  F  F15  1  0.377  0.750  0.000  1.0
[/CIF]
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