The material structure described by KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra, edges with six equivalent K(1)Cl6 octahedra, and edges with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent Cl(1) and three equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with three equivalent K(1)Cl6 octahedra, corners with three equivalent Na(2)Cl6 octahedra, edges with three equivalent K(1)Cl6 octahedra, edges with three equivalent Na(2)Cl6 octahedra, and edges with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Na site, Na(2) is bonded to three equivalent Cl(2) and three equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NaCl6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent K(1) and three equivalent Na(1) atoms to form ClK3Na3 octahedra that share corners with three equivalent Cl(1)K3Na3 octahedra, corners with three equivalent Cl(3)Na6 octahedra, edges with three equivalent Cl(3)Na6 octahedra, and edges with nine equivalent Cl(1)K3Na3 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to six equivalent Na(2) atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedra are not tilted. In the third Cl site, Cl(3) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form ClNa6 octahedra that share corners with three equivalent Cl(1)K3Na3 octahedra, corners with three equivalent Cl(2)Na6 octahedra, edges with three equivalent Cl(1)K3Na3 octahedra, edges with three equivalent Cl(2)Na6 octahedra, and edges with six equivalent Cl(3)Na6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_KNa4Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.828
_cell_length_b   16.828
_cell_length_c   16.828
_cell_angle_alpha   13.770
_cell_angle_beta   13.770
_cell_angle_gamma   13.770
_symmetry_Int_Tables_number   1
_cell_volume   234.955
_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  0.000  0.000  1.0
  Na  Na1  1  0.595  0.595  0.595  1.0
  Na  Na2  1  0.199  0.199  0.199  1.0
  Na  Na3  1  0.801  0.801  0.801  1.0
  Na  Na4  1  0.405  0.405  0.405  1.0
  Cl  Cl5  1  0.706  0.706  0.706  1.0
  Cl  Cl6  1  0.500  0.500  0.500  1.0
  Cl  Cl7  1  0.103  0.103  0.103  1.0
  Cl  Cl8  1  0.294  0.294  0.294  1.0
  Cl  Cl9  1  0.897  0.897  0.897  1.0
[/CIF]
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The material structure described by KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra, edges with six equivalent K(1)Cl6 octahedra, and edges with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent Cl(1) and three equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with three equivalent K(1)Cl6 octahedra, corners with three equivalent Na(2)Cl6 octahedra, edges with three equivalent K(1)Cl6 octahedra, edges with three equivalent Na(2)Cl6 octahedra, and edges with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Na site, Na(2) is bonded to three equivalent Cl(2) and three equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NaCl6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent K(1) and three equivalent Na(1) atoms to form ClK3Na3 octahedra that share corners with three equivalent Cl(1)K3Na3 octahedra, corners with three equivalent Cl(3)Na6 octahedra, edges with three equivalent Cl(3)Na6 octahedra, and edges with nine equivalent Cl(1)K3Na3 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to six equivalent Na(2) atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedra are not tilted. In the third Cl site, Cl(3) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form ClNa6 octahedra that share corners with three equivalent Cl(1)K3Na3 octahedra, corners with three equivalent Cl(2)Na6 octahedra, edges with three equivalent Cl(1)K3Na3 octahedra, edges with three equivalent Cl(2)Na6 octahedra, and edges with six equivalent Cl(3)Na6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_KNa4Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.828
_cell_length_b   16.828
_cell_length_c   16.828
_cell_angle_alpha   13.770
_cell_angle_beta   13.770
_cell_angle_gamma   13.770
_symmetry_Int_Tables_number   1
_cell_volume   234.955
_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  0.000  0.000  1.0
  Na  Na1  1  0.595  0.595  0.595  1.0
  Na  Na2  1  0.199  0.199  0.199  1.0
  Na  Na3  1  0.801  0.801  0.801  1.0
  Na  Na4  1  0.405  0.405  0.405  1.0
  Cl  Cl5  1  0.706  0.706  0.706  1.0
  Cl  Cl6  1  0.500  0.500  0.500  1.0
  Cl  Cl7  1  0.103  0.103  0.103  1.0
  Cl  Cl8  1  0.294  0.294  0.294  1.0
  Cl  Cl9  1  0.897  0.897  0.897  1.0
[/CIF]
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