The compound described by Na3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Na(2)Br3Cl3 octahedra, edges with six equivalent Na(2)Br3Cl3 octahedra, and edges with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. In the second Na site, Na(2) is bonded to three equivalent Br(1) and three equivalent Cl(1) atoms to form NaBr3Cl3 octahedra that share corners with three equivalent Na(2)Br3Cl3 octahedra, corners with three equivalent Na(1)Cl6 octahedra, edges with three equivalent Na(1)Cl6 octahedra, and edges with nine equivalent Na(2)Br3Cl3 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to six equivalent Na(2) atoms to form BrNa6 octahedra that share corners with six equivalent Cl(1)Na6 octahedra, edges with six equivalent Br(1)Na6 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl(1) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form ClNa6 octahedra that share corners with three equivalent Br(1)Na6 octahedra, corners with three equivalent Cl(1)Na6 octahedra, edges with three equivalent Br(1)Na6 octahedra, and edges with nine equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3BrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.029
_cell_length_b   4.029
_cell_length_c   9.874
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.815
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Na  Na1  1  0.333  0.667  0.178  1.0
  Na  Na2  1  0.667  0.333  0.822  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.333  0.667  0.661  1.0
  Cl  Cl5  1  0.667  0.333  0.339  1.0
[/CIF]
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The compound described by Na3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Na(2)Br3Cl3 octahedra, edges with six equivalent Na(2)Br3Cl3 octahedra, and edges with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. In the second Na site, Na(2) is bonded to three equivalent Br(1) and three equivalent Cl(1) atoms to form NaBr3Cl3 octahedra that share corners with three equivalent Na(2)Br3Cl3 octahedra, corners with three equivalent Na(1)Cl6 octahedra, edges with three equivalent Na(1)Cl6 octahedra, and edges with nine equivalent Na(2)Br3Cl3 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to six equivalent Na(2) atoms to form BrNa6 octahedra that share corners with six equivalent Cl(1)Na6 octahedra, edges with six equivalent Br(1)Na6 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl(1) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form ClNa6 octahedra that share corners with three equivalent Br(1)Na6 octahedra, corners with three equivalent Cl(1)Na6 octahedra, edges with three equivalent Br(1)Na6 octahedra, and edges with nine equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3BrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.029
_cell_length_b   4.029
_cell_length_c   9.874
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.815
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Na  Na1  1  0.333  0.667  0.178  1.0
  Na  Na2  1  0.667  0.333  0.822  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.333  0.667  0.661  1.0
  Cl  Cl5  1  0.667  0.333  0.339  1.0
[/CIF]
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