The material structure described by K3TlF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to twelve equivalent F(1) atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent K(2)F6 octahedra, and faces with four equivalent Tl(1)F6 octahedra. In the second K site, K(2) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent K(2)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one K(2), four equivalent K(1), and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3TlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.649
_cell_length_b   6.649
_cell_length_c   6.649
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   207.824
_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
  K  K0  1  0.750  0.750  0.750  1.0
  K  K1  1  0.250  0.250  0.250  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.767  0.233  0.233  1.0
  F  F5  1  0.233  0.233  0.767  1.0
  F  F6  1  0.233  0.767  0.767  1.0
  F  F7  1  0.233  0.767  0.233  1.0
  F  F8  1  0.767  0.233  0.767  1.0
  F  F9  1  0.767  0.767  0.233  1.0
[/CIF]
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The material structure described by K3TlF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to twelve equivalent F(1) atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent K(2)F6 octahedra, and faces with four equivalent Tl(1)F6 octahedra. In the second K site, K(2) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent K(2)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one K(2), four equivalent K(1), and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3TlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.649
_cell_length_b   6.649
_cell_length_c   6.649
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   207.824
_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
  K  K0  1  0.750  0.750  0.750  1.0
  K  K1  1  0.250  0.250  0.250  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.767  0.233  0.233  1.0
  F  F5  1  0.233  0.233  0.767  1.0
  F  F6  1  0.233  0.767  0.767  1.0
  F  F7  1  0.233  0.767  0.233  1.0
  F  F8  1  0.767  0.233  0.767  1.0
  F  F9  1  0.767  0.767  0.233  1.0
[/CIF]
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