The crystal structure described by BiB2O4F crystallizes in the trigonal P3_2 space group. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent B(2)O3F tetrahedra and corners with two equivalent B(1)O4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(4), and one F(1) atom to form corner-sharing BO3F tetrahedra. Bi(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent B(1) and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one B(2) and two equivalent Bi(1) atoms. F(1) is bonded in a single-bond geometry to one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BiB2O4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.795
_cell_length_b   6.795
_cell_length_c   6.525
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   260.887
_cell_formula_units_Z   3
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  0.234  0.293  0.785  1.0
  Bi  Bi1  1  0.059  0.766  0.118  1.0
  Bi  Bi2  1  0.707  0.941  0.452  1.0
  B  B3  1  0.764  0.311  0.784  1.0
  B  B4  1  0.685  0.956  1.000  1.0
  B  B5  1  0.547  0.236  0.117  1.0
  B  B6  1  0.271  0.315  0.333  1.0
  B  B7  1  0.689  0.453  0.451  1.0
  B  B8  1  0.044  0.729  0.666  1.0
  O  O9  1  0.315  0.178  0.185  1.0
  O  O10  1  0.979  0.536  0.810  1.0
  O  O11  1  0.702  0.276  0.568  1.0
  O  O12  1  0.724  0.426  0.234  1.0
  O  O13  1  0.464  0.443  0.476  1.0
  O  O14  1  0.822  0.137  0.852  1.0
  O  O15  1  0.109  0.923  0.802  1.0
  O  O16  1  0.557  0.021  0.143  1.0
  O  O17  1  0.814  0.891  0.136  1.0
  O  O18  1  0.863  0.685  0.519  1.0
  O  O19  1  0.574  0.298  0.901  1.0
  O  O20  1  0.077  0.186  0.469  1.0
  F  F21  1  0.236  0.475  0.209  1.0
  F  F22  1  0.525  0.761  0.876  1.0
  F  F23  1  0.239  0.764  0.543  1.0
[/CIF]
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The crystal structure described by BiB2O4F crystallizes in the trigonal P3_2 space group. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent B(2)O3F tetrahedra and corners with two equivalent B(1)O4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(4), and one F(1) atom to form corner-sharing BO3F tetrahedra. Bi(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent B(1) and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one B(2) and two equivalent Bi(1) atoms. F(1) is bonded in a single-bond geometry to one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BiB2O4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.795
_cell_length_b   6.795
_cell_length_c   6.525
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   260.887
_cell_formula_units_Z   3
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  0.234  0.293  0.785  1.0
  Bi  Bi1  1  0.059  0.766  0.118  1.0
  Bi  Bi2  1  0.707  0.941  0.452  1.0
  B  B3  1  0.764  0.311  0.784  1.0
  B  B4  1  0.685  0.956  1.000  1.0
  B  B5  1  0.547  0.236  0.117  1.0
  B  B6  1  0.271  0.315  0.333  1.0
  B  B7  1  0.689  0.453  0.451  1.0
  B  B8  1  0.044  0.729  0.666  1.0
  O  O9  1  0.315  0.178  0.185  1.0
  O  O10  1  0.979  0.536  0.810  1.0
  O  O11  1  0.702  0.276  0.568  1.0
  O  O12  1  0.724  0.426  0.234  1.0
  O  O13  1  0.464  0.443  0.476  1.0
  O  O14  1  0.822  0.137  0.852  1.0
  O  O15  1  0.109  0.923  0.802  1.0
  O  O16  1  0.557  0.021  0.143  1.0
  O  O17  1  0.814  0.891  0.136  1.0
  O  O18  1  0.863  0.685  0.519  1.0
  O  O19  1  0.574  0.298  0.901  1.0
  O  O20  1  0.077  0.186  0.469  1.0
  F  F21  1  0.236  0.475  0.209  1.0
  F  F22  1  0.525  0.761  0.876  1.0
  F  F23  1  0.239  0.764  0.543  1.0
[/CIF]
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