The material structure described by K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent K(2)Br3Cl3 octahedra, edges with six equivalent K(2)Br3Cl3 octahedra, and edges with six equivalent K(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. In the second K site, K(2) is bonded to three equivalent Br(1) and three equivalent Cl(1) atoms to form KBr3Cl3 octahedra that share corners with three equivalent K(2)Br3Cl3 octahedra, corners with three equivalent K(1)Cl6 octahedra, edges with three equivalent K(1)Cl6 octahedra, and edges with nine equivalent K(2)Br3Cl3 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to six equivalent K(2) atoms to form BrK6 octahedra that share corners with six equivalent Cl(1)K6 octahedra, edges with six equivalent Br(1)K6 octahedra, and edges with six equivalent Cl(1)K6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl(1) is bonded to three equivalent K(1) and three equivalent K(2) atoms to form ClK6 octahedra that share corners with three equivalent Br(1)K6 octahedra, corners with three equivalent Cl(1)K6 octahedra, edges with three equivalent Br(1)K6 octahedra, and edges with nine equivalent Cl(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_K3BrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.522
_cell_length_b   4.522
_cell_length_c   11.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   196.382
_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  0.500  1.0
  K  K1  1  0.333  0.667  0.177  1.0
  K  K2  1  0.667  0.333  0.823  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.333  0.667  0.662  1.0
  Cl  Cl5  1  0.667  0.333  0.338  1.0
[/CIF]
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The material structure described by K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent K(2)Br3Cl3 octahedra, edges with six equivalent K(2)Br3Cl3 octahedra, and edges with six equivalent K(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. In the second K site, K(2) is bonded to three equivalent Br(1) and three equivalent Cl(1) atoms to form KBr3Cl3 octahedra that share corners with three equivalent K(2)Br3Cl3 octahedra, corners with three equivalent K(1)Cl6 octahedra, edges with three equivalent K(1)Cl6 octahedra, and edges with nine equivalent K(2)Br3Cl3 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to six equivalent K(2) atoms to form BrK6 octahedra that share corners with six equivalent Cl(1)K6 octahedra, edges with six equivalent Br(1)K6 octahedra, and edges with six equivalent Cl(1)K6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl(1) is bonded to three equivalent K(1) and three equivalent K(2) atoms to form ClK6 octahedra that share corners with three equivalent Br(1)K6 octahedra, corners with three equivalent Cl(1)K6 octahedra, edges with three equivalent Br(1)K6 octahedra, and edges with nine equivalent Cl(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_K3BrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.522
_cell_length_b   4.522
_cell_length_c   11.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   196.382
_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  0.500  1.0
  K  K1  1  0.333  0.667  0.177  1.0
  K  K2  1  0.667  0.333  0.823  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.333  0.667  0.662  1.0
  Cl  Cl5  1  0.667  0.333  0.338  1.0
[/CIF]
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