The crystal structure described by K3NaFeCl6 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form distorted KCl6 octahedra that share faces with two equivalent Fe(1)Cl6 octahedra. In the second K site, K(2) is bonded in a linear geometry to two equivalent Cl(1) atoms. Na(1) is bonded in a linear geometry to two equivalent Cl(2) atoms. Fe(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form distorted FeCl6 octahedra that share faces with two equivalent K(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one K(1), one K(2), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one K(1), one Na(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.225
_cell_length_b   8.225
_cell_length_c   6.235
_cell_angle_alpha   86.668
_cell_angle_beta   86.668
_cell_angle_gamma   114.159
_symmetry_Int_Tables_number   1
_cell_volume   382.684
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.500  0.000  1.0
  K  K2  1  0.500  0.000  0.000  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Cl  Cl5  1  0.251  0.509  0.328  1.0
  Cl  Cl6  1  0.233  0.233  0.752  1.0
  Cl  Cl7  1  0.509  0.251  0.328  1.0
  Cl  Cl8  1  0.749  0.491  0.672  1.0
  Cl  Cl9  1  0.767  0.767  0.248  1.0
  Cl  Cl10  1  0.491  0.749  0.672  1.0
[/CIF]
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The crystal structure described by K3NaFeCl6 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form distorted KCl6 octahedra that share faces with two equivalent Fe(1)Cl6 octahedra. In the second K site, K(2) is bonded in a linear geometry to two equivalent Cl(1) atoms. Na(1) is bonded in a linear geometry to two equivalent Cl(2) atoms. Fe(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form distorted FeCl6 octahedra that share faces with two equivalent K(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one K(1), one K(2), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one K(1), one Na(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.225
_cell_length_b   8.225
_cell_length_c   6.235
_cell_angle_alpha   86.668
_cell_angle_beta   86.668
_cell_angle_gamma   114.159
_symmetry_Int_Tables_number   1
_cell_volume   382.684
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.500  0.000  1.0
  K  K2  1  0.500  0.000  0.000  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Cl  Cl5  1  0.251  0.509  0.328  1.0
  Cl  Cl6  1  0.233  0.233  0.752  1.0
  Cl  Cl7  1  0.509  0.251  0.328  1.0
  Cl  Cl8  1  0.749  0.491  0.672  1.0
  Cl  Cl9  1  0.767  0.767  0.248  1.0
  Cl  Cl10  1  0.491  0.749  0.672  1.0
[/CIF]
.