The crystal structure described by K3ReClF6 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent F(2), and six equivalent F(1) atoms. In the second K site, K(2) is bonded to two equivalent Cl(1) and four equivalent F(2) atoms to form KCl2F4 octahedra that share corners with four equivalent Re(1)F6 octahedra and corners with six equivalent K(2)Cl2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. Re(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form ReF6 octahedra that share corners with four equivalent K(2)Cl2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. Cl(1) is bonded to two equivalent K(2) and four equivalent K(1) atoms to form corner-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Re(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent K(2), and one Re(1) atom. is represented by the CIF card [CIF]
data_K3ReClF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.435
_cell_length_b   8.435
_cell_length_c   6.092
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   433.404
_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  0.686  0.186  0.500  1.0
  K  K1  1  0.814  0.686  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  K  K3  1  0.186  0.314  0.500  1.0
  K  K4  1  0.314  0.814  0.500  1.0
  K  K5  1  0.000  0.000  0.000  1.0
  Re  Re6  1  0.500  0.000  0.000  1.0
  Re  Re7  1  0.000  0.500  0.000  1.0
  Cl  Cl8  1  0.500  0.500  0.500  1.0
  Cl  Cl9  1  0.000  0.000  0.500  1.0
  F  F10  1  0.888  0.388  0.241  1.0
  F  F11  1  0.612  0.888  0.759  1.0
  F  F12  1  0.167  0.333  0.000  1.0
  F  F13  1  0.888  0.388  0.759  1.0
  F  F14  1  0.388  0.112  0.759  1.0
  F  F15  1  0.833  0.667  0.000  1.0
  F  F16  1  0.112  0.612  0.241  1.0
  F  F17  1  0.667  0.167  0.000  1.0
  F  F18  1  0.612  0.888  0.241  1.0
  F  F19  1  0.388  0.112  0.241  1.0
  F  F20  1  0.112  0.612  0.759  1.0
  F  F21  1  0.333  0.833  0.000  1.0
[/CIF]
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The crystal structure described by K3ReClF6 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent F(2), and six equivalent F(1) atoms. In the second K site, K(2) is bonded to two equivalent Cl(1) and four equivalent F(2) atoms to form KCl2F4 octahedra that share corners with four equivalent Re(1)F6 octahedra and corners with six equivalent K(2)Cl2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. Re(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form ReF6 octahedra that share corners with four equivalent K(2)Cl2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. Cl(1) is bonded to two equivalent K(2) and four equivalent K(1) atoms to form corner-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Re(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent K(2), and one Re(1) atom. is represented by the CIF card [CIF]
data_K3ReClF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.435
_cell_length_b   8.435
_cell_length_c   6.092
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   433.404
_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  0.686  0.186  0.500  1.0
  K  K1  1  0.814  0.686  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  K  K3  1  0.186  0.314  0.500  1.0
  K  K4  1  0.314  0.814  0.500  1.0
  K  K5  1  0.000  0.000  0.000  1.0
  Re  Re6  1  0.500  0.000  0.000  1.0
  Re  Re7  1  0.000  0.500  0.000  1.0
  Cl  Cl8  1  0.500  0.500  0.500  1.0
  Cl  Cl9  1  0.000  0.000  0.500  1.0
  F  F10  1  0.888  0.388  0.241  1.0
  F  F11  1  0.612  0.888  0.759  1.0
  F  F12  1  0.167  0.333  0.000  1.0
  F  F13  1  0.888  0.388  0.759  1.0
  F  F14  1  0.388  0.112  0.759  1.0
  F  F15  1  0.833  0.667  0.000  1.0
  F  F16  1  0.112  0.612  0.241  1.0
  F  F17  1  0.667  0.167  0.000  1.0
  F  F18  1  0.612  0.888  0.241  1.0
  F  F19  1  0.388  0.112  0.241  1.0
  F  F20  1  0.112  0.612  0.759  1.0
  F  F21  1  0.333  0.833  0.000  1.0
[/CIF]
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