The compound described by KNbCl6 crystallizes in the trigonal R3m space group. K(1) is bonded to six equivalent Cl(1) and six equivalent Cl(2) atoms to form KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra and faces with four equivalent Nb(1)Cl6 octahedra. Nb(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form NbCl6 octahedra that share faces with four equivalent K(1)Cl12 cuboctahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Nb(1) atom. In the second Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_KNbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.030
_cell_length_b   7.030
_cell_length_c   7.030
_cell_angle_alpha   60.124
_cell_angle_beta   60.124
_cell_angle_gamma   60.124
_symmetry_Int_Tables_number   1
_cell_volume   246.327
_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  0.740  0.740  0.740  1.0
  Nb  Nb1  1  0.994  0.994  0.994  1.0
  Cl  Cl2  1  0.231  0.755  0.755  1.0
  Cl  Cl3  1  0.755  0.755  0.231  1.0
  Cl  Cl4  1  0.755  0.231  0.755  1.0
  Cl  Cl5  1  0.755  0.232  0.232  1.0
  Cl  Cl6  1  0.232  0.232  0.755  1.0
  Cl  Cl7  1  0.232  0.755  0.232  1.0
[/CIF]
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The compound described by KNbCl6 crystallizes in the trigonal R3m space group. K(1) is bonded to six equivalent Cl(1) and six equivalent Cl(2) atoms to form KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra and faces with four equivalent Nb(1)Cl6 octahedra. Nb(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form NbCl6 octahedra that share faces with four equivalent K(1)Cl12 cuboctahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Nb(1) atom. In the second Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_KNbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.030
_cell_length_b   7.030
_cell_length_c   7.030
_cell_angle_alpha   60.124
_cell_angle_beta   60.124
_cell_angle_gamma   60.124
_symmetry_Int_Tables_number   1
_cell_volume   246.327
_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  0.740  0.740  0.740  1.0
  Nb  Nb1  1  0.994  0.994  0.994  1.0
  Cl  Cl2  1  0.231  0.755  0.755  1.0
  Cl  Cl3  1  0.755  0.755  0.231  1.0
  Cl  Cl4  1  0.755  0.231  0.755  1.0
  Cl  Cl5  1  0.755  0.232  0.232  1.0
  Cl  Cl6  1  0.232  0.232  0.755  1.0
  Cl  Cl7  1  0.232  0.755  0.232  1.0
[/CIF]
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