The material structure described by Bi12O16F5 crystallizes in the monoclinic C2 space group. There are six inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), two equivalent O(1), and one F(1) atom. In the second Bi site, Bi(2) is bonded in a body-centered cubic geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(3), and two equivalent F(2) atoms. In the fourth Bi site, Bi(4) is bonded in a 7-coordinate geometry to one O(1), one O(6), one O(8), two equivalent O(4), and two equivalent O(7) atoms. In the fifth Bi site, Bi(5) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(6), and two equivalent F(3) atoms. In the sixth Bi site, Bi(6) is bonded in a 5-coordinate geometry to one O(7), three equivalent O(8), and one F(1) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Bi(2), one Bi(4), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O site, O(2) is bonded to one Bi(1), one Bi(3), and two equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Bi(2) and two equivalent Bi(3) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Bi(1) and two equivalent Bi(4) atoms. In the fifth O site, O(5) is bonded to one Bi(3), one Bi(5), and two equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O site, O(6) is bonded to one Bi(2), one Bi(4), and two equivalent Bi(5) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O site, O(7) is bonded to one Bi(5), one Bi(6), and two equivalent Bi(4) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O site, O(8) is bonded to one Bi(4) and three equivalent Bi(6) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Bi(1) and one Bi(6) atom. In the second F site, F(3) is bonded in a square co-planar geometry to four equivalent Bi(5) atoms. In the third F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Bi(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi12O16F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.847
_cell_length_b   13.847
_cell_length_c   10.441
_cell_angle_alpha   79.158
_cell_angle_beta   79.158
_cell_angle_gamma   15.806
_symmetry_Int_Tables_number   1
_cell_volume   535.413
_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
  Bi  Bi0  1  0.683  0.683  0.935  1.0
  Bi  Bi1  1  0.930  0.942  0.926  1.0
  Bi  Bi2  1  0.548  0.562  0.765  1.0
  Bi  Bi3  1  0.810  0.824  0.751  1.0
  Bi  Bi4  1  0.417  0.445  0.607  1.0
  Bi  Bi5  1  0.660  0.726  0.561  1.0
  Bi  Bi6  1  0.274  0.340  0.439  1.0
  Bi  Bi7  1  0.555  0.583  0.393  1.0
  Bi  Bi8  1  0.176  0.190  0.249  1.0
  Bi  Bi9  1  0.438  0.452  0.235  1.0
  Bi  Bi10  1  0.058  0.070  0.074  1.0
  Bi  Bi11  1  0.317  0.317  0.065  1.0
  O  O12  1  0.845  0.845  0.960  1.0
  O  O13  1  0.592  0.601  0.930  1.0
  O  O14  1  0.031  0.025  0.874  1.0
  O  O15  1  0.281  0.289  0.879  1.0
  O  O16  1  0.458  0.475  0.782  1.0
  O  O17  1  0.890  0.913  0.709  1.0
  O  O18  1  0.337  0.354  0.618  1.0
  O  O19  1  0.771  0.783  0.551  1.0
  O  O20  1  0.217  0.229  0.449  1.0
  O  O21  1  0.646  0.663  0.382  1.0
  O  O22  1  0.087  0.110  0.291  1.0
  O  O23  1  0.525  0.542  0.218  1.0
  O  O24  1  0.711  0.719  0.121  1.0
  O  O25  1  0.975  0.969  0.126  1.0
  O  O26  1  0.399  0.408  0.070  1.0
  O  O27  1  0.155  0.155  0.040  1.0
  F  F28  1  0.236  0.167  0.732  1.0
  F  F29  1  0.151  0.067  0.631  1.0
  F  F30  1  0.994  0.006  0.500  1.0
  F  F31  1  0.933  0.849  0.369  1.0
  F  F32  1  0.833  0.764  0.268  1.0
[/CIF]
.
The material structure described by Bi12O16F5 crystallizes in the monoclinic C2 space group. There are six inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), two equivalent O(1), and one F(1) atom. In the second Bi site, Bi(2) is bonded in a body-centered cubic geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(3), and two equivalent F(2) atoms. In the fourth Bi site, Bi(4) is bonded in a 7-coordinate geometry to one O(1), one O(6), one O(8), two equivalent O(4), and two equivalent O(7) atoms. In the fifth Bi site, Bi(5) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(6), and two equivalent F(3) atoms. In the sixth Bi site, Bi(6) is bonded in a 5-coordinate geometry to one O(7), three equivalent O(8), and one F(1) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Bi(2), one Bi(4), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O site, O(2) is bonded to one Bi(1), one Bi(3), and two equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Bi(2) and two equivalent Bi(3) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Bi(1) and two equivalent Bi(4) atoms. In the fifth O site, O(5) is bonded to one Bi(3), one Bi(5), and two equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O site, O(6) is bonded to one Bi(2), one Bi(4), and two equivalent Bi(5) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O site, O(7) is bonded to one Bi(5), one Bi(6), and two equivalent Bi(4) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O site, O(8) is bonded to one Bi(4) and three equivalent Bi(6) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Bi(1) and one Bi(6) atom. In the second F site, F(3) is bonded in a square co-planar geometry to four equivalent Bi(5) atoms. In the third F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Bi(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi12O16F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.847
_cell_length_b   13.847
_cell_length_c   10.441
_cell_angle_alpha   79.158
_cell_angle_beta   79.158
_cell_angle_gamma   15.806
_symmetry_Int_Tables_number   1
_cell_volume   535.413
_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
  Bi  Bi0  1  0.683  0.683  0.935  1.0
  Bi  Bi1  1  0.930  0.942  0.926  1.0
  Bi  Bi2  1  0.548  0.562  0.765  1.0
  Bi  Bi3  1  0.810  0.824  0.751  1.0
  Bi  Bi4  1  0.417  0.445  0.607  1.0
  Bi  Bi5  1  0.660  0.726  0.561  1.0
  Bi  Bi6  1  0.274  0.340  0.439  1.0
  Bi  Bi7  1  0.555  0.583  0.393  1.0
  Bi  Bi8  1  0.176  0.190  0.249  1.0
  Bi  Bi9  1  0.438  0.452  0.235  1.0
  Bi  Bi10  1  0.058  0.070  0.074  1.0
  Bi  Bi11  1  0.317  0.317  0.065  1.0
  O  O12  1  0.845  0.845  0.960  1.0
  O  O13  1  0.592  0.601  0.930  1.0
  O  O14  1  0.031  0.025  0.874  1.0
  O  O15  1  0.281  0.289  0.879  1.0
  O  O16  1  0.458  0.475  0.782  1.0
  O  O17  1  0.890  0.913  0.709  1.0
  O  O18  1  0.337  0.354  0.618  1.0
  O  O19  1  0.771  0.783  0.551  1.0
  O  O20  1  0.217  0.229  0.449  1.0
  O  O21  1  0.646  0.663  0.382  1.0
  O  O22  1  0.087  0.110  0.291  1.0
  O  O23  1  0.525  0.542  0.218  1.0
  O  O24  1  0.711  0.719  0.121  1.0
  O  O25  1  0.975  0.969  0.126  1.0
  O  O26  1  0.399  0.408  0.070  1.0
  O  O27  1  0.155  0.155  0.040  1.0
  F  F28  1  0.236  0.167  0.732  1.0
  F  F29  1  0.151  0.067  0.631  1.0
  F  F30  1  0.994  0.006  0.500  1.0
  F  F31  1  0.933  0.849  0.369  1.0
  F  F32  1  0.833  0.764  0.268  1.0
[/CIF]
.