The compound described by K2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. K(1) is bonded in a body-centered cubic geometry to two equivalent F(1) and six equivalent F(2) atoms. Th(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent K(1) and two equivalent Th(1) atoms to form FK2Th2 tetrahedra that share corners with four equivalent F(1)K2Th2 tetrahedra, corners with twelve equivalent F(2)K3Th tetrahedra, edges with two equivalent F(1)K2Th2 tetrahedra, and edges with four equivalent F(2)K3Th tetrahedra. In the second F site, F(2) is bonded to three equivalent K(1) and one Th(1) atom to form FK3Th tetrahedra that share corners with six equivalent F(1)K2Th2 tetrahedra, corners with ten equivalent F(2)K3Th tetrahedra, edges with two equivalent F(1)K2Th2 tetrahedra, and edges with four equivalent F(2)K3Th tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2ThF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.254
_cell_length_b   7.254
_cell_length_c   7.254
_cell_angle_alpha   146.719
_cell_angle_beta   130.394
_cell_angle_gamma   61.051
_symmetry_Int_Tables_number   1
_cell_volume   157.988
_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  0.670  0.670  0.000  1.0
  K  K1  1  0.330  0.330  0.000  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.793  0.500  0.293  1.0
  F  F4  1  0.371  0.144  0.228  1.0
  F  F5  1  0.084  0.856  0.228  1.0
  F  F6  1  0.207  0.500  0.707  1.0
  F  F7  1  0.916  0.144  0.772  1.0
  F  F8  1  0.629  0.856  0.772  1.0
[/CIF]
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The compound described by K2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. K(1) is bonded in a body-centered cubic geometry to two equivalent F(1) and six equivalent F(2) atoms. Th(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent K(1) and two equivalent Th(1) atoms to form FK2Th2 tetrahedra that share corners with four equivalent F(1)K2Th2 tetrahedra, corners with twelve equivalent F(2)K3Th tetrahedra, edges with two equivalent F(1)K2Th2 tetrahedra, and edges with four equivalent F(2)K3Th tetrahedra. In the second F site, F(2) is bonded to three equivalent K(1) and one Th(1) atom to form FK3Th tetrahedra that share corners with six equivalent F(1)K2Th2 tetrahedra, corners with ten equivalent F(2)K3Th tetrahedra, edges with two equivalent F(1)K2Th2 tetrahedra, and edges with four equivalent F(2)K3Th tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2ThF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.254
_cell_length_b   7.254
_cell_length_c   7.254
_cell_angle_alpha   146.719
_cell_angle_beta   130.394
_cell_angle_gamma   61.051
_symmetry_Int_Tables_number   1
_cell_volume   157.988
_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  0.670  0.670  0.000  1.0
  K  K1  1  0.330  0.330  0.000  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.793  0.500  0.293  1.0
  F  F4  1  0.371  0.144  0.228  1.0
  F  F5  1  0.084  0.856  0.228  1.0
  F  F6  1  0.207  0.500  0.707  1.0
  F  F7  1  0.916  0.144  0.772  1.0
  F  F8  1  0.629  0.856  0.772  1.0
[/CIF]
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