The crystal structure described by K3I2Br 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 I(1) atoms to form KI6 octahedra that share corners with six equivalent K(2)I3Br3 octahedra, edges with six equivalent K(2)I3Br3 octahedra, and edges with six equivalent K(1)I6 octahedra. The corner-sharing octahedra are not tilted. In the second K site, K(2) is bonded to three equivalent I(1) and three equivalent Br(1) atoms to form KI3Br3 octahedra that share corners with three equivalent K(2)I3Br3 octahedra, corners with three equivalent K(1)I6 octahedra, edges with three equivalent K(1)I6 octahedra, and edges with nine equivalent K(2)I3Br3 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to three equivalent K(1) and three equivalent K(2) atoms to form IK6 octahedra that share corners with three equivalent I(1)K6 octahedra, corners with three equivalent Br(1)K6 octahedra, edges with three equivalent Br(1)K6 octahedra, and edges with nine equivalent I(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Br(1) is bonded to six equivalent K(2) atoms to form BrK6 octahedra that share corners with six equivalent I(1)K6 octahedra, edges with six equivalent I(1)K6 octahedra, and edges with six equivalent Br(1)K6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_K3I2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.899
_cell_length_b   4.899
_cell_length_c   12.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   250.295
_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  0.151  1.0
  K  K2  1  0.667  0.333  0.849  1.0
  I  I3  1  0.333  0.667  0.674  1.0
  I  I4  1  0.667  0.333  0.326  1.0
  Br  Br5  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by K3I2Br 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 I(1) atoms to form KI6 octahedra that share corners with six equivalent K(2)I3Br3 octahedra, edges with six equivalent K(2)I3Br3 octahedra, and edges with six equivalent K(1)I6 octahedra. The corner-sharing octahedra are not tilted. In the second K site, K(2) is bonded to three equivalent I(1) and three equivalent Br(1) atoms to form KI3Br3 octahedra that share corners with three equivalent K(2)I3Br3 octahedra, corners with three equivalent K(1)I6 octahedra, edges with three equivalent K(1)I6 octahedra, and edges with nine equivalent K(2)I3Br3 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to three equivalent K(1) and three equivalent K(2) atoms to form IK6 octahedra that share corners with three equivalent I(1)K6 octahedra, corners with three equivalent Br(1)K6 octahedra, edges with three equivalent Br(1)K6 octahedra, and edges with nine equivalent I(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Br(1) is bonded to six equivalent K(2) atoms to form BrK6 octahedra that share corners with six equivalent I(1)K6 octahedra, edges with six equivalent I(1)K6 octahedra, and edges with six equivalent Br(1)K6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_K3I2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.899
_cell_length_b   4.899
_cell_length_c   12.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   250.295
_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  0.151  1.0
  K  K2  1  0.667  0.333  0.849  1.0
  I  I3  1  0.333  0.667  0.674  1.0
  I  I4  1  0.667  0.333  0.326  1.0
  Br  Br5  1  0.000  0.000  0.000  1.0
[/CIF]
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