The compound described by Bi3O4Br crystallizes in the orthorhombic Pnna space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 3-coordinate geometry to one O(1), two equivalent O(2), and two equivalent Br(1) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Bi(1) and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Bi(2) and two equivalent Bi(1) atoms. Br(1) is bonded in a 4-coordinate geometry to four equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi3BrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.731
_cell_length_b   5.745
_cell_length_c   19.056
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   627.353
_cell_formula_units_Z   4
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  0.293  0.707  0.641  1.0
  Bi  Bi1  1  0.793  0.293  0.641  1.0
  Bi  Bi2  1  0.707  0.207  0.141  1.0
  Bi  Bi3  1  0.793  0.207  0.859  1.0
  Bi  Bi4  1  0.707  0.293  0.359  1.0
  Bi  Bi5  1  0.207  0.707  0.359  1.0
  Bi  Bi6  1  0.293  0.793  0.859  1.0
  Bi  Bi7  1  0.207  0.793  0.141  1.0
  Bi  Bi8  1  0.750  0.793  0.500  1.0
  Bi  Bi9  1  0.750  0.707  0.000  1.0
  Bi  Bi10  1  0.250  0.207  0.500  1.0
  Bi  Bi11  1  0.250  0.293  0.000  1.0
  Br  Br12  1  0.735  0.750  0.250  1.0
  Br  Br13  1  0.265  0.250  0.750  1.0
  Br  Br14  1  0.765  0.750  0.750  1.0
  Br  Br15  1  0.235  0.250  0.250  1.0
  O  O16  1  0.071  0.935  0.436  1.0
  O  O17  1  0.429  0.935  0.564  1.0
  O  O18  1  0.071  0.565  0.064  1.0
  O  O19  1  0.429  0.565  0.936  1.0
  O  O20  1  0.929  0.065  0.564  1.0
  O  O21  1  0.571  0.065  0.436  1.0
  O  O22  1  0.929  0.435  0.936  1.0
  O  O23  1  0.571  0.435  0.064  1.0
  O  O24  1  0.989  0.460  0.411  1.0
  O  O25  1  0.489  0.960  0.089  1.0
  O  O26  1  0.989  0.040  0.089  1.0
  O  O27  1  0.511  0.040  0.911  1.0
  O  O28  1  0.011  0.540  0.589  1.0
  O  O29  1  0.489  0.540  0.411  1.0
  O  O30  1  0.011  0.960  0.911  1.0
  O  O31  1  0.511  0.460  0.589  1.0
[/CIF]
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The compound described by Bi3O4Br crystallizes in the orthorhombic Pnna space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 3-coordinate geometry to one O(1), two equivalent O(2), and two equivalent Br(1) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Bi(1) and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Bi(2) and two equivalent Bi(1) atoms. Br(1) is bonded in a 4-coordinate geometry to four equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi3BrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.731
_cell_length_b   5.745
_cell_length_c   19.056
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   627.353
_cell_formula_units_Z   4
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  0.293  0.707  0.641  1.0
  Bi  Bi1  1  0.793  0.293  0.641  1.0
  Bi  Bi2  1  0.707  0.207  0.141  1.0
  Bi  Bi3  1  0.793  0.207  0.859  1.0
  Bi  Bi4  1  0.707  0.293  0.359  1.0
  Bi  Bi5  1  0.207  0.707  0.359  1.0
  Bi  Bi6  1  0.293  0.793  0.859  1.0
  Bi  Bi7  1  0.207  0.793  0.141  1.0
  Bi  Bi8  1  0.750  0.793  0.500  1.0
  Bi  Bi9  1  0.750  0.707  0.000  1.0
  Bi  Bi10  1  0.250  0.207  0.500  1.0
  Bi  Bi11  1  0.250  0.293  0.000  1.0
  Br  Br12  1  0.735  0.750  0.250  1.0
  Br  Br13  1  0.265  0.250  0.750  1.0
  Br  Br14  1  0.765  0.750  0.750  1.0
  Br  Br15  1  0.235  0.250  0.250  1.0
  O  O16  1  0.071  0.935  0.436  1.0
  O  O17  1  0.429  0.935  0.564  1.0
  O  O18  1  0.071  0.565  0.064  1.0
  O  O19  1  0.429  0.565  0.936  1.0
  O  O20  1  0.929  0.065  0.564  1.0
  O  O21  1  0.571  0.065  0.436  1.0
  O  O22  1  0.929  0.435  0.936  1.0
  O  O23  1  0.571  0.435  0.064  1.0
  O  O24  1  0.989  0.460  0.411  1.0
  O  O25  1  0.489  0.960  0.089  1.0
  O  O26  1  0.989  0.040  0.089  1.0
  O  O27  1  0.511  0.040  0.911  1.0
  O  O28  1  0.011  0.540  0.589  1.0
  O  O29  1  0.489  0.540  0.411  1.0
  O  O30  1  0.011  0.960  0.911  1.0
  O  O31  1  0.511  0.460  0.589  1.0
[/CIF]
.