The crystal structure described by K3NaFeCl6 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted KCl5 trigonal bipyramids that share corners with two equivalent K(2)Cl6 octahedra, edges with two equivalent K(2)Cl6 octahedra, and edges with two equivalent K(1)Cl5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-83°. In the second K site, K(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form distorted KCl6 octahedra that share corners with four equivalent K(1)Cl5 trigonal bipyramids, edges with two equivalent K(2)Cl6 octahedra, and edges with four equivalent K(1)Cl5 trigonal bipyramids. Na(1) is bonded in a rectangular see-saw-like geometry to four equivalent Cl(2) atoms. Fe(1) is bonded in a square co-planar geometry to four equivalent Cl(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent K(1) and two equivalent K(2) atoms. In the second Cl site, Cl(2) is bonded to one K(2), two equivalent K(1), and two equivalent Na(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClK3Na2 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one K(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.878
_cell_length_b   11.878
_cell_length_c   7.263
_cell_angle_alpha   77.376
_cell_angle_beta   77.376
_cell_angle_gamma   124.249
_symmetry_Int_Tables_number   1
_cell_volume   748.842
_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  0.867  0.551  0.569  1.0
  K  K1  1  0.283  0.717  0.750  1.0
  K  K2  1  0.449  0.133  0.931  1.0
  K  K3  1  0.133  0.449  0.431  1.0
  K  K4  1  0.717  0.283  0.250  1.0
  K  K5  1  0.551  0.867  0.069  1.0
  Na  Na6  1  0.503  0.497  0.250  1.0
  Na  Na7  1  0.497  0.503  0.750  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Cl  Cl10  1  0.047  0.600  0.173  1.0
  Cl  Cl11  1  0.439  0.624  0.475  1.0
  Cl  Cl12  1  0.833  0.847  0.868  1.0
  Cl  Cl13  1  0.953  0.400  0.827  1.0
  Cl  Cl14  1  0.561  0.376  0.525  1.0
  Cl  Cl15  1  0.167  0.153  0.132  1.0
  Cl  Cl16  1  0.624  0.439  0.975  1.0
  Cl  Cl17  1  0.847  0.833  0.368  1.0
  Cl  Cl18  1  0.600  0.047  0.673  1.0
  Cl  Cl19  1  0.376  0.561  0.025  1.0
  Cl  Cl20  1  0.153  0.167  0.632  1.0
  Cl  Cl21  1  0.400  0.953  0.327  1.0
[/CIF]
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The crystal structure described by K3NaFeCl6 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted KCl5 trigonal bipyramids that share corners with two equivalent K(2)Cl6 octahedra, edges with two equivalent K(2)Cl6 octahedra, and edges with two equivalent K(1)Cl5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-83°. In the second K site, K(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form distorted KCl6 octahedra that share corners with four equivalent K(1)Cl5 trigonal bipyramids, edges with two equivalent K(2)Cl6 octahedra, and edges with four equivalent K(1)Cl5 trigonal bipyramids. Na(1) is bonded in a rectangular see-saw-like geometry to four equivalent Cl(2) atoms. Fe(1) is bonded in a square co-planar geometry to four equivalent Cl(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent K(1) and two equivalent K(2) atoms. In the second Cl site, Cl(2) is bonded to one K(2), two equivalent K(1), and two equivalent Na(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClK3Na2 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one K(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.878
_cell_length_b   11.878
_cell_length_c   7.263
_cell_angle_alpha   77.376
_cell_angle_beta   77.376
_cell_angle_gamma   124.249
_symmetry_Int_Tables_number   1
_cell_volume   748.842
_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  0.867  0.551  0.569  1.0
  K  K1  1  0.283  0.717  0.750  1.0
  K  K2  1  0.449  0.133  0.931  1.0
  K  K3  1  0.133  0.449  0.431  1.0
  K  K4  1  0.717  0.283  0.250  1.0
  K  K5  1  0.551  0.867  0.069  1.0
  Na  Na6  1  0.503  0.497  0.250  1.0
  Na  Na7  1  0.497  0.503  0.750  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Cl  Cl10  1  0.047  0.600  0.173  1.0
  Cl  Cl11  1  0.439  0.624  0.475  1.0
  Cl  Cl12  1  0.833  0.847  0.868  1.0
  Cl  Cl13  1  0.953  0.400  0.827  1.0
  Cl  Cl14  1  0.561  0.376  0.525  1.0
  Cl  Cl15  1  0.167  0.153  0.132  1.0
  Cl  Cl16  1  0.624  0.439  0.975  1.0
  Cl  Cl17  1  0.847  0.833  0.368  1.0
  Cl  Cl18  1  0.600  0.047  0.673  1.0
  Cl  Cl19  1  0.376  0.561  0.025  1.0
  Cl  Cl20  1  0.153  0.167  0.632  1.0
  Cl  Cl21  1  0.400  0.953  0.327  1.0
[/CIF]
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