The crystal structure described by K2ZrF6 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 10-coordinate geometry to two equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to four equivalent K(1) and one Zr(1) atom. is represented by the CIF card [CIF]
data_K2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.543
_cell_length_b   6.567
_cell_length_c   6.942
_cell_angle_alpha   89.734
_cell_angle_beta   89.465
_cell_angle_gamma   60.125
_symmetry_Int_Tables_number   1
_cell_volume   258.631
_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  0.636  0.685  0.503  1.0
  K  K1  1  0.679  0.685  0.997  1.0
  K  K2  1  0.364  0.315  0.497  1.0
  K  K3  1  0.321  0.315  0.003  1.0
  Zr  Zr4  1  0.953  0.093  0.750  1.0
  Zr  Zr5  1  0.047  0.907  0.250  1.0
  F  F6  1  0.939  0.199  0.045  1.0
  F  F7  1  0.862  0.199  0.455  1.0
  F  F8  1  0.061  0.801  0.955  1.0
  F  F9  1  0.138  0.801  0.545  1.0
  F  F10  1  0.616  0.385  0.777  1.0
  F  F11  1  0.999  0.385  0.723  1.0
  F  F12  1  0.693  0.031  0.214  1.0
  F  F13  1  0.276  0.031  0.286  1.0
  F  F14  1  0.307  0.969  0.786  1.0
  F  F15  1  0.724  0.969  0.714  1.0
  F  F16  1  0.001  0.615  0.277  1.0
  F  F17  1  0.384  0.615  0.223  1.0
[/CIF]
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The crystal structure described by K2ZrF6 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 10-coordinate geometry to two equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to four equivalent K(1) and one Zr(1) atom. is represented by the CIF card [CIF]
data_K2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.543
_cell_length_b   6.567
_cell_length_c   6.942
_cell_angle_alpha   89.734
_cell_angle_beta   89.465
_cell_angle_gamma   60.125
_symmetry_Int_Tables_number   1
_cell_volume   258.631
_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  0.636  0.685  0.503  1.0
  K  K1  1  0.679  0.685  0.997  1.0
  K  K2  1  0.364  0.315  0.497  1.0
  K  K3  1  0.321  0.315  0.003  1.0
  Zr  Zr4  1  0.953  0.093  0.750  1.0
  Zr  Zr5  1  0.047  0.907  0.250  1.0
  F  F6  1  0.939  0.199  0.045  1.0
  F  F7  1  0.862  0.199  0.455  1.0
  F  F8  1  0.061  0.801  0.955  1.0
  F  F9  1  0.138  0.801  0.545  1.0
  F  F10  1  0.616  0.385  0.777  1.0
  F  F11  1  0.999  0.385  0.723  1.0
  F  F12  1  0.693  0.031  0.214  1.0
  F  F13  1  0.276  0.031  0.286  1.0
  F  F14  1  0.307  0.969  0.786  1.0
  F  F15  1  0.724  0.969  0.714  1.0
  F  F16  1  0.001  0.615  0.277  1.0
  F  F17  1  0.384  0.615  0.223  1.0
[/CIF]
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