The crystal structure described by Cs3BiF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Cs site, Cs(2) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the third Cs site, Cs(3) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Bi(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), and one Bi(1) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one Cs(3), and one Bi(1) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one Cs(3), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3BiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.562
_cell_length_b   7.677
_cell_length_c   7.726
_cell_angle_alpha   76.694
_cell_angle_beta   111.388
_cell_angle_gamma   128.418
_symmetry_Int_Tables_number   1
_cell_volume   413.722
_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
  Cs  Cs0  1  0.000  0.000  0.500  1.0
  Cs  Cs1  1  0.500  0.500  0.000  1.0
  Cs  Cs2  1  0.000  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.051  0.271  0.778  1.0
  F  F5  1  0.949  0.729  0.222  1.0
  F  F6  1  0.780  0.714  0.793  1.0
  F  F7  1  0.220  0.286  0.207  1.0
  F  F8  1  0.786  0.999  0.069  1.0
  F  F9  1  0.214  0.001  0.931  1.0
[/CIF]
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The crystal structure described by Cs3BiF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Cs site, Cs(2) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the third Cs site, Cs(3) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Bi(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), and one Bi(1) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one Cs(3), and one Bi(1) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one Cs(3), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3BiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.562
_cell_length_b   7.677
_cell_length_c   7.726
_cell_angle_alpha   76.694
_cell_angle_beta   111.388
_cell_angle_gamma   128.418
_symmetry_Int_Tables_number   1
_cell_volume   413.722
_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
  Cs  Cs0  1  0.000  0.000  0.500  1.0
  Cs  Cs1  1  0.500  0.500  0.000  1.0
  Cs  Cs2  1  0.000  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.051  0.271  0.778  1.0
  F  F5  1  0.949  0.729  0.222  1.0
  F  F6  1  0.780  0.714  0.793  1.0
  F  F7  1  0.220  0.286  0.207  1.0
  F  F8  1  0.786  0.999  0.069  1.0
  F  F9  1  0.214  0.001  0.931  1.0
[/CIF]
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