The crystal structure described by K2HfF6 crystallizes in the tetragonal P4/mnc space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Hf(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Hf(1) atom. In the second F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent K(1) and one Hf(1) atom. is represented by the CIF file [CIF]
data_K2HfF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.061
_cell_length_b   6.061
_cell_length_c   8.871
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.918
_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
  K  K0  1  0.000  0.500  0.250  1.0
  K  K1  1  0.500  0.000  0.250  1.0
  K  K2  1  0.500  0.000  0.750  1.0
  K  K3  1  0.000  0.500  0.750  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.355  0.207  0.500  1.0
  F  F7  1  0.645  0.793  0.500  1.0
  F  F8  1  0.707  0.855  0.000  1.0
  F  F9  1  0.207  0.645  0.500  1.0
  F  F10  1  0.793  0.355  0.500  1.0
  F  F11  1  0.145  0.707  0.000  1.0
  F  F12  1  0.000  0.000  0.225  1.0
  F  F13  1  0.500  0.500  0.275  1.0
  F  F14  1  0.000  0.000  0.775  1.0
  F  F15  1  0.500  0.500  0.725  1.0
  F  F16  1  0.293  0.145  0.000  1.0
  F  F17  1  0.855  0.293  0.000  1.0
[/CIF]
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The crystal structure described by K2HfF6 crystallizes in the tetragonal P4/mnc space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Hf(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Hf(1) atom. In the second F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent K(1) and one Hf(1) atom. is represented by the CIF file [CIF]
data_K2HfF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.061
_cell_length_b   6.061
_cell_length_c   8.871
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.918
_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
  K  K0  1  0.000  0.500  0.250  1.0
  K  K1  1  0.500  0.000  0.250  1.0
  K  K2  1  0.500  0.000  0.750  1.0
  K  K3  1  0.000  0.500  0.750  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.355  0.207  0.500  1.0
  F  F7  1  0.645  0.793  0.500  1.0
  F  F8  1  0.707  0.855  0.000  1.0
  F  F9  1  0.207  0.645  0.500  1.0
  F  F10  1  0.793  0.355  0.500  1.0
  F  F11  1  0.145  0.707  0.000  1.0
  F  F12  1  0.000  0.000  0.225  1.0
  F  F13  1  0.500  0.500  0.275  1.0
  F  F14  1  0.000  0.000  0.775  1.0
  F  F15  1  0.500  0.500  0.725  1.0
  F  F16  1  0.293  0.145  0.000  1.0
  F  F17  1  0.855  0.293  0.000  1.0
[/CIF]
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