The material described by K2NbCl6 crystallizes in the orthorhombic Pnnm space group. K(1) is bonded in a distorted body-centered cubic geometry to two equivalent Cl(2), two equivalent Cl(3), and four equivalent Cl(1) atoms. Nb(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent K(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing ClK4Nb square pyramids. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent K(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_K2NbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.940
_cell_length_b   6.848
_cell_length_c   10.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.034
_symmetry_Int_Tables_number   1
_cell_volume   498.055
_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  0.500  0.000  0.750  1.0
  K  K1  1  0.000  0.500  0.750  1.0
  K  K2  1  0.500  0.000  0.250  1.0
  K  K3  1  0.000  0.500  0.250  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Nb  Nb5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.500  0.500  0.735  1.0
  Cl  Cl7  1  0.000  0.000  0.765  1.0
  Cl  Cl8  1  0.697  0.209  0.500  1.0
  Cl  Cl9  1  0.500  0.500  0.265  1.0
  Cl  Cl10  1  0.802  0.709  0.000  1.0
  Cl  Cl11  1  0.198  0.291  0.000  1.0
  Cl  Cl12  1  0.709  0.194  0.000  1.0
  Cl  Cl13  1  0.209  0.305  0.500  1.0
  Cl  Cl14  1  0.291  0.806  0.000  1.0
  Cl  Cl15  1  0.303  0.791  0.500  1.0
  Cl  Cl16  1  0.791  0.695  0.500  1.0
  Cl  Cl17  1  0.000  0.000  0.235  1.0
[/CIF]
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The material described by K2NbCl6 crystallizes in the orthorhombic Pnnm space group. K(1) is bonded in a distorted body-centered cubic geometry to two equivalent Cl(2), two equivalent Cl(3), and four equivalent Cl(1) atoms. Nb(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent K(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing ClK4Nb square pyramids. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent K(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_K2NbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.940
_cell_length_b   6.848
_cell_length_c   10.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.034
_symmetry_Int_Tables_number   1
_cell_volume   498.055
_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  0.500  0.000  0.750  1.0
  K  K1  1  0.000  0.500  0.750  1.0
  K  K2  1  0.500  0.000  0.250  1.0
  K  K3  1  0.000  0.500  0.250  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Nb  Nb5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.500  0.500  0.735  1.0
  Cl  Cl7  1  0.000  0.000  0.765  1.0
  Cl  Cl8  1  0.697  0.209  0.500  1.0
  Cl  Cl9  1  0.500  0.500  0.265  1.0
  Cl  Cl10  1  0.802  0.709  0.000  1.0
  Cl  Cl11  1  0.198  0.291  0.000  1.0
  Cl  Cl12  1  0.709  0.194  0.000  1.0
  Cl  Cl13  1  0.209  0.305  0.500  1.0
  Cl  Cl14  1  0.291  0.806  0.000  1.0
  Cl  Cl15  1  0.303  0.791  0.500  1.0
  Cl  Cl16  1  0.791  0.695  0.500  1.0
  Cl  Cl17  1  0.000  0.000  0.235  1.0
[/CIF]
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