The material described by K3NaFeCl6 crystallizes in the trigonal R-3m space group. K(1) is bonded in a distorted hexagonal planar geometry to six equivalent Cl(1) atoms. Na(1) is bonded to six equivalent Cl(1) atoms to form distorted NaCl6 octahedra that share faces with two equivalent Fe(1)Cl6 octahedra. Fe(1) is bonded to six equivalent Cl(1) atoms to form FeCl6 octahedra that share faces with two equivalent Na(1)Cl6 octahedra. Cl(1) is bonded to three equivalent K(1), one Na(1), and one Fe(1) atom to form a mixture of corner and face-sharing ClK3NaFe square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.777
_cell_length_b   7.777
_cell_length_c   7.777
_cell_angle_alpha   111.559
_cell_angle_beta   111.559
_cell_angle_gamma   111.559
_symmetry_Int_Tables_number   1
_cell_volume   331.143
_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  0.000  0.500  0.500  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  K  K2  1  0.500  0.500  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  0.532  0.805  0.805  1.0
  Cl  Cl6  1  0.195  0.468  0.195  1.0
  Cl  Cl7  1  0.195  0.195  0.468  1.0
  Cl  Cl8  1  0.805  0.532  0.805  1.0
  Cl  Cl9  1  0.805  0.805  0.532  1.0
  Cl  Cl10  1  0.468  0.195  0.195  1.0
[/CIF]
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The material described by K3NaFeCl6 crystallizes in the trigonal R-3m space group. K(1) is bonded in a distorted hexagonal planar geometry to six equivalent Cl(1) atoms. Na(1) is bonded to six equivalent Cl(1) atoms to form distorted NaCl6 octahedra that share faces with two equivalent Fe(1)Cl6 octahedra. Fe(1) is bonded to six equivalent Cl(1) atoms to form FeCl6 octahedra that share faces with two equivalent Na(1)Cl6 octahedra. Cl(1) is bonded to three equivalent K(1), one Na(1), and one Fe(1) atom to form a mixture of corner and face-sharing ClK3NaFe square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.777
_cell_length_b   7.777
_cell_length_c   7.777
_cell_angle_alpha   111.559
_cell_angle_beta   111.559
_cell_angle_gamma   111.559
_symmetry_Int_Tables_number   1
_cell_volume   331.143
_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  0.000  0.500  0.500  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  K  K2  1  0.500  0.500  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  0.532  0.805  0.805  1.0
  Cl  Cl6  1  0.195  0.468  0.195  1.0
  Cl  Cl7  1  0.195  0.195  0.468  1.0
  Cl  Cl8  1  0.805  0.532  0.805  1.0
  Cl  Cl9  1  0.805  0.805  0.532  1.0
  Cl  Cl10  1  0.468  0.195  0.195  1.0
[/CIF]
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