The material described by Bi3O4F crystallizes in the monoclinic C2 space group. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one F(1) atom. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing BiO6 octahedra. In the third Bi site, Bi(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one F(1) atom. In the fourth Bi site, Bi(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing BiO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Bi(1), one Bi(2), and one Bi(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Bi(1), one Bi(3), and one Bi(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Bi(2), one Bi(3), and one Bi(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Bi(1), one Bi(2), and one Bi(3) atom. F(1) is bonded in a linear geometry to one Bi(1) and one Bi(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi3O4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.230
_cell_length_b   9.230
_cell_length_c   5.832
_cell_angle_alpha   81.624
_cell_angle_beta   81.624
_cell_angle_gamma   36.687
_symmetry_Int_Tables_number   1
_cell_volume   293.346
_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  0.360  0.952  0.473  1.0
  Bi  Bi1  1  0.704  0.296  0.500  1.0
  Bi  Bi2  1  0.945  0.366  0.972  1.0
  Bi  Bi3  1  0.292  0.708  0.000  1.0
  Bi  Bi4  1  0.048  0.640  0.527  1.0
  Bi  Bi5  1  0.634  0.055  0.028  1.0
  O  O6  1  0.504  0.641  0.652  1.0
  O  O7  1  0.153  0.048  0.191  1.0
  O  O8  1  0.952  0.847  0.809  1.0
  O  O9  1  0.637  0.507  0.153  1.0
  O  O10  1  0.359  0.496  0.348  1.0
  O  O11  1  0.045  0.154  0.694  1.0
  O  O12  1  0.846  0.955  0.306  1.0
  O  O13  1  0.493  0.363  0.847  1.0
  F  F14  1  0.007  0.495  0.249  1.0
  F  F15  1  0.505  0.993  0.751  1.0
[/CIF]
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The material described by Bi3O4F crystallizes in the monoclinic C2 space group. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one F(1) atom. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing BiO6 octahedra. In the third Bi site, Bi(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one F(1) atom. In the fourth Bi site, Bi(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing BiO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Bi(1), one Bi(2), and one Bi(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Bi(1), one Bi(3), and one Bi(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Bi(2), one Bi(3), and one Bi(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Bi(1), one Bi(2), and one Bi(3) atom. F(1) is bonded in a linear geometry to one Bi(1) and one Bi(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi3O4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.230
_cell_length_b   9.230
_cell_length_c   5.832
_cell_angle_alpha   81.624
_cell_angle_beta   81.624
_cell_angle_gamma   36.687
_symmetry_Int_Tables_number   1
_cell_volume   293.346
_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  0.360  0.952  0.473  1.0
  Bi  Bi1  1  0.704  0.296  0.500  1.0
  Bi  Bi2  1  0.945  0.366  0.972  1.0
  Bi  Bi3  1  0.292  0.708  0.000  1.0
  Bi  Bi4  1  0.048  0.640  0.527  1.0
  Bi  Bi5  1  0.634  0.055  0.028  1.0
  O  O6  1  0.504  0.641  0.652  1.0
  O  O7  1  0.153  0.048  0.191  1.0
  O  O8  1  0.952  0.847  0.809  1.0
  O  O9  1  0.637  0.507  0.153  1.0
  O  O10  1  0.359  0.496  0.348  1.0
  O  O11  1  0.045  0.154  0.694  1.0
  O  O12  1  0.846  0.955  0.306  1.0
  O  O13  1  0.493  0.363  0.847  1.0
  F  F14  1  0.007  0.495  0.249  1.0
  F  F15  1  0.505  0.993  0.751  1.0
[/CIF]
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