The structure described by TlBiF4 crystallizes in the monoclinic P2_1/m space group. Tl(1) is bonded in a 4-coordinate geometry to one F(3) and three equivalent F(2) atoms. Bi(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to two equivalent Bi(1) atoms. In the second F site, F(2) is bonded to three equivalent Tl(1) and one Bi(1) atom to form FTl3Bi tetrahedra that share corners with two equivalent F(2)Tl3Bi tetrahedra, corners with two equivalent F(3)TlBi3 tetrahedra, edges with two equivalent F(2)Tl3Bi tetrahedra, and edges with two equivalent F(3)TlBi3 tetrahedra. In the third F site, F(3) is bonded to one Tl(1) and three equivalent Bi(1) atoms to form FTlBi3 tetrahedra that share corners with two equivalent F(2)Tl3Bi tetrahedra, corners with two equivalent F(3)TlBi3 tetrahedra, edges with two equivalent F(2)Tl3Bi tetrahedra, and edges with two equivalent F(3)TlBi3 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to three equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlBiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.706
_cell_length_b   8.342
_cell_length_c   6.300
_cell_angle_alpha   97.250
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.225
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.250  0.099  0.743  1.0
  Tl  Tl1  1  0.750  0.901  0.257  1.0
  Bi  Bi2  1  0.250  0.610  0.762  1.0
  Bi  Bi3  1  0.750  0.390  0.238  1.0
  F  F4  1  0.250  0.247  0.343  1.0
  F  F5  1  0.250  0.851  0.975  1.0
  F  F6  1  0.250  0.387  0.979  1.0
  F  F7  1  0.250  0.575  0.378  1.0
  F  F8  1  0.750  0.753  0.657  1.0
  F  F9  1  0.750  0.425  0.622  1.0
  F  F10  1  0.750  0.613  0.021  1.0
  F  F11  1  0.750  0.149  0.025  1.0
[/CIF]
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The structure described by TlBiF4 crystallizes in the monoclinic P2_1/m space group. Tl(1) is bonded in a 4-coordinate geometry to one F(3) and three equivalent F(2) atoms. Bi(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to two equivalent Bi(1) atoms. In the second F site, F(2) is bonded to three equivalent Tl(1) and one Bi(1) atom to form FTl3Bi tetrahedra that share corners with two equivalent F(2)Tl3Bi tetrahedra, corners with two equivalent F(3)TlBi3 tetrahedra, edges with two equivalent F(2)Tl3Bi tetrahedra, and edges with two equivalent F(3)TlBi3 tetrahedra. In the third F site, F(3) is bonded to one Tl(1) and three equivalent Bi(1) atoms to form FTlBi3 tetrahedra that share corners with two equivalent F(2)Tl3Bi tetrahedra, corners with two equivalent F(3)TlBi3 tetrahedra, edges with two equivalent F(2)Tl3Bi tetrahedra, and edges with two equivalent F(3)TlBi3 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to three equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlBiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.706
_cell_length_b   8.342
_cell_length_c   6.300
_cell_angle_alpha   97.250
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.225
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.250  0.099  0.743  1.0
  Tl  Tl1  1  0.750  0.901  0.257  1.0
  Bi  Bi2  1  0.250  0.610  0.762  1.0
  Bi  Bi3  1  0.750  0.390  0.238  1.0
  F  F4  1  0.250  0.247  0.343  1.0
  F  F5  1  0.250  0.851  0.975  1.0
  F  F6  1  0.250  0.387  0.979  1.0
  F  F7  1  0.250  0.575  0.378  1.0
  F  F8  1  0.750  0.753  0.657  1.0
  F  F9  1  0.750  0.425  0.622  1.0
  F  F10  1  0.750  0.613  0.021  1.0
  F  F11  1  0.750  0.149  0.025  1.0
[/CIF]
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