The material structure described by K3NaFeCl6 crystallizes in the trigonal R-3c space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Cl(1) atoms. Na(1) is bonded in a 6-coordinate geometry to six equivalent Cl(1) atoms. Fe(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. Cl(1) is bonded to four equivalent K(1), one Na(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing ClK4NaFe octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.433
_cell_length_b   8.433
_cell_length_c   8.433
_cell_angle_alpha   92.799
_cell_angle_beta   92.799
_cell_angle_gamma   92.799
_symmetry_Int_Tables_number   1
_cell_volume   597.522
_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  0.374  0.750  0.126  1.0
  K  K1  1  0.126  0.374  0.750  1.0
  K  K2  1  0.750  0.126  0.374  1.0
  K  K3  1  0.626  0.250  0.874  1.0
  K  K4  1  0.874  0.626  0.250  1.0
  K  K5  1  0.250  0.874  0.626  1.0
  Na  Na6  1  0.250  0.250  0.250  1.0
  Na  Na7  1  0.750  0.750  0.750  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.421  0.216  0.545  1.0
  Cl  Cl11  1  0.545  0.421  0.216  1.0
  Cl  Cl12  1  0.216  0.545  0.421  1.0
  Cl  Cl13  1  0.079  0.955  0.284  1.0
  Cl  Cl14  1  0.284  0.079  0.955  1.0
  Cl  Cl15  1  0.955  0.284  0.079  1.0
  Cl  Cl16  1  0.045  0.716  0.921  1.0
  Cl  Cl17  1  0.716  0.921  0.045  1.0
  Cl  Cl18  1  0.921  0.045  0.716  1.0
  Cl  Cl19  1  0.784  0.455  0.579  1.0
  Cl  Cl20  1  0.455  0.579  0.784  1.0
  Cl  Cl21  1  0.579  0.784  0.455  1.0
[/CIF]
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The material structure described by K3NaFeCl6 crystallizes in the trigonal R-3c space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Cl(1) atoms. Na(1) is bonded in a 6-coordinate geometry to six equivalent Cl(1) atoms. Fe(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. Cl(1) is bonded to four equivalent K(1), one Na(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing ClK4NaFe octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.433
_cell_length_b   8.433
_cell_length_c   8.433
_cell_angle_alpha   92.799
_cell_angle_beta   92.799
_cell_angle_gamma   92.799
_symmetry_Int_Tables_number   1
_cell_volume   597.522
_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  0.374  0.750  0.126  1.0
  K  K1  1  0.126  0.374  0.750  1.0
  K  K2  1  0.750  0.126  0.374  1.0
  K  K3  1  0.626  0.250  0.874  1.0
  K  K4  1  0.874  0.626  0.250  1.0
  K  K5  1  0.250  0.874  0.626  1.0
  Na  Na6  1  0.250  0.250  0.250  1.0
  Na  Na7  1  0.750  0.750  0.750  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.421  0.216  0.545  1.0
  Cl  Cl11  1  0.545  0.421  0.216  1.0
  Cl  Cl12  1  0.216  0.545  0.421  1.0
  Cl  Cl13  1  0.079  0.955  0.284  1.0
  Cl  Cl14  1  0.284  0.079  0.955  1.0
  Cl  Cl15  1  0.955  0.284  0.079  1.0
  Cl  Cl16  1  0.045  0.716  0.921  1.0
  Cl  Cl17  1  0.716  0.921  0.045  1.0
  Cl  Cl18  1  0.921  0.045  0.716  1.0
  Cl  Cl19  1  0.784  0.455  0.579  1.0
  Cl  Cl20  1  0.455  0.579  0.784  1.0
  Cl  Cl21  1  0.579  0.784  0.455  1.0
[/CIF]
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