The material described by K2ZrF6 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 9-coordinate geometry to one 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 3-coordinate geometry to one 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 5-coordinate geometry to four equivalent K(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.560
_cell_length_b   6.581
_cell_length_c   6.883
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.896
_symmetry_Int_Tables_number   1
_cell_volume   257.600
_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  0.345  0.689  0.500  1.0
  K  K1  1  0.655  0.311  0.500  1.0
  K  K2  1  0.655  0.311  1.000  1.0
  K  K3  1  0.345  0.689  0.000  1.0
  Zr  Zr4  1  0.948  0.897  0.250  1.0
  Zr  Zr5  1  0.052  0.103  0.750  1.0
  F  F6  1  0.101  0.201  0.048  1.0
  F  F7  1  0.899  0.799  0.952  1.0
  F  F8  1  0.899  0.799  0.548  1.0
  F  F9  1  0.101  0.201  0.452  1.0
  F  F10  1  0.391  0.399  0.750  1.0
  F  F11  1  0.991  0.601  0.250  1.0
  F  F12  1  0.697  0.982  0.750  1.0
  F  F13  1  0.716  0.018  0.250  1.0
  F  F14  1  0.303  0.018  0.250  1.0
  F  F15  1  0.284  0.982  0.750  1.0
  F  F16  1  0.009  0.399  0.750  1.0
  F  F17  1  0.609  0.601  0.250  1.0
[/CIF]
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The material described by K2ZrF6 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 9-coordinate geometry to one 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 3-coordinate geometry to one 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 5-coordinate geometry to four equivalent K(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.560
_cell_length_b   6.581
_cell_length_c   6.883
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.896
_symmetry_Int_Tables_number   1
_cell_volume   257.600
_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  0.345  0.689  0.500  1.0
  K  K1  1  0.655  0.311  0.500  1.0
  K  K2  1  0.655  0.311  1.000  1.0
  K  K3  1  0.345  0.689  0.000  1.0
  Zr  Zr4  1  0.948  0.897  0.250  1.0
  Zr  Zr5  1  0.052  0.103  0.750  1.0
  F  F6  1  0.101  0.201  0.048  1.0
  F  F7  1  0.899  0.799  0.952  1.0
  F  F8  1  0.899  0.799  0.548  1.0
  F  F9  1  0.101  0.201  0.452  1.0
  F  F10  1  0.391  0.399  0.750  1.0
  F  F11  1  0.991  0.601  0.250  1.0
  F  F12  1  0.697  0.982  0.750  1.0
  F  F13  1  0.716  0.018  0.250  1.0
  F  F14  1  0.303  0.018  0.250  1.0
  F  F15  1  0.284  0.982  0.750  1.0
  F  F16  1  0.009  0.399  0.750  1.0
  F  F17  1  0.609  0.601  0.250  1.0
[/CIF]
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