The crystal structure described by Bi4O3F7 crystallizes in the monoclinic Pm space group. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), one F(1), one F(2), and two equivalent F(5) atoms. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), one F(1), one F(3), and two equivalent F(7) atoms. In the third Bi site, Bi(3) is bonded in a 9-coordinate geometry to one O(2), one O(3), one F(6), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the fourth Bi site, Bi(4) is bonded in a distorted body-centered cubic geometry to one O(2), one O(3), two equivalent O(1), one F(5), one F(7), and two equivalent F(4) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Bi(1), one Bi(2), and two equivalent Bi(4) atoms to form OBi4 tetrahedra that share corners with two equivalent O(1)Bi4 tetrahedra, corners with two equivalent F(1)Bi4 tetrahedra, edges with two equivalent O(2)Bi4 tetrahedra, and edges with two equivalent O(3)Bi4 tetrahedra. In the second O site, O(2) is bonded to one Bi(3), one Bi(4), and two equivalent Bi(1) atoms to form OBi4 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with two equivalent O(3)Bi4 tetrahedra, edges with two equivalent O(1)Bi4 tetrahedra, and edges with two equivalent F(1)Bi4 tetrahedra. In the third O site, O(3) is bonded to one Bi(3), one Bi(4), and two equivalent Bi(2) atoms to form OBi4 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with two equivalent O(3)Bi4 tetrahedra, edges with two equivalent O(1)Bi4 tetrahedra, and edges with two equivalent F(1)Bi4 tetrahedra. There are seven inequivalent F sites. In the first F site, F(1) is bonded to one Bi(1), one Bi(2), and two equivalent Bi(3) atoms to form FBi4 tetrahedra that share corners with two equivalent O(1)Bi4 tetrahedra, corners with two equivalent F(1)Bi4 tetrahedra, edges with two equivalent O(2)Bi4 tetrahedra, and edges with two equivalent O(3)Bi4 tetrahedra. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Bi(1) and two equivalent Bi(3) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Bi(2) and two equivalent Bi(3) atoms. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Bi(4) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Bi(4) and two equivalent Bi(1) atoms. In the sixth F site, F(6) is bonded in a single-bond geometry to one Bi(3) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Bi(4) and two equivalent Bi(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi4O3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.946
_cell_length_b   5.764
_cell_length_c   8.460
_cell_angle_alpha   88.869
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.359
_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  0.500  0.774  0.889  1.0
  Bi  Bi1  1  0.500  0.771  0.374  1.0
  Bi  Bi2  1  0.000  0.258  0.621  1.0
  Bi  Bi3  1  0.000  0.201  0.125  1.0
  O  O4  1  0.500  0.953  0.127  1.0
  O  O5  1  0.000  0.029  0.886  1.0
  O  O6  1  0.000  0.030  0.369  1.0
  F  F7  1  0.500  0.966  0.629  1.0
  F  F8  1  0.500  0.374  0.766  1.0
  F  F9  1  0.500  0.361  0.460  1.0
  F  F10  1  0.500  0.424  0.111  1.0
  F  F11  1  0.000  0.554  0.941  1.0
  F  F12  1  0.000  0.646  0.598  1.0
  F  F13  1  0.000  0.573  0.277  1.0
[/CIF]
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The crystal structure described by Bi4O3F7 crystallizes in the monoclinic Pm space group. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), one F(1), one F(2), and two equivalent F(5) atoms. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), one F(1), one F(3), and two equivalent F(7) atoms. In the third Bi site, Bi(3) is bonded in a 9-coordinate geometry to one O(2), one O(3), one F(6), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the fourth Bi site, Bi(4) is bonded in a distorted body-centered cubic geometry to one O(2), one O(3), two equivalent O(1), one F(5), one F(7), and two equivalent F(4) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Bi(1), one Bi(2), and two equivalent Bi(4) atoms to form OBi4 tetrahedra that share corners with two equivalent O(1)Bi4 tetrahedra, corners with two equivalent F(1)Bi4 tetrahedra, edges with two equivalent O(2)Bi4 tetrahedra, and edges with two equivalent O(3)Bi4 tetrahedra. In the second O site, O(2) is bonded to one Bi(3), one Bi(4), and two equivalent Bi(1) atoms to form OBi4 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with two equivalent O(3)Bi4 tetrahedra, edges with two equivalent O(1)Bi4 tetrahedra, and edges with two equivalent F(1)Bi4 tetrahedra. In the third O site, O(3) is bonded to one Bi(3), one Bi(4), and two equivalent Bi(2) atoms to form OBi4 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with two equivalent O(3)Bi4 tetrahedra, edges with two equivalent O(1)Bi4 tetrahedra, and edges with two equivalent F(1)Bi4 tetrahedra. There are seven inequivalent F sites. In the first F site, F(1) is bonded to one Bi(1), one Bi(2), and two equivalent Bi(3) atoms to form FBi4 tetrahedra that share corners with two equivalent O(1)Bi4 tetrahedra, corners with two equivalent F(1)Bi4 tetrahedra, edges with two equivalent O(2)Bi4 tetrahedra, and edges with two equivalent O(3)Bi4 tetrahedra. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Bi(1) and two equivalent Bi(3) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Bi(2) and two equivalent Bi(3) atoms. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Bi(4) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Bi(4) and two equivalent Bi(1) atoms. In the sixth F site, F(6) is bonded in a single-bond geometry to one Bi(3) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Bi(4) and two equivalent Bi(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi4O3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.946
_cell_length_b   5.764
_cell_length_c   8.460
_cell_angle_alpha   88.869
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.359
_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  0.500  0.774  0.889  1.0
  Bi  Bi1  1  0.500  0.771  0.374  1.0
  Bi  Bi2  1  0.000  0.258  0.621  1.0
  Bi  Bi3  1  0.000  0.201  0.125  1.0
  O  O4  1  0.500  0.953  0.127  1.0
  O  O5  1  0.000  0.029  0.886  1.0
  O  O6  1  0.000  0.030  0.369  1.0
  F  F7  1  0.500  0.966  0.629  1.0
  F  F8  1  0.500  0.374  0.766  1.0
  F  F9  1  0.500  0.361  0.460  1.0
  F  F10  1  0.500  0.424  0.111  1.0
  F  F11  1  0.000  0.554  0.941  1.0
  F  F12  1  0.000  0.646  0.598  1.0
  F  F13  1  0.000  0.573  0.277  1.0
[/CIF]
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