The compound described by Na5BrCl4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form NaCl6 octahedra that share corners with three equivalent Na(3)Br3Cl3 octahedra, corners with three equivalent Na(2)Cl6 octahedra, edges with three equivalent Na(3)Br3Cl3 octahedra, edges with three equivalent Na(2)Cl6 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 six equivalent Cl(2) atoms to form a mixture of corner and edge-sharing NaCl6 octahedra. The corner-sharing octahedra are not tilted. In the third Na site, Na(3) is bonded to three equivalent Br(1) and three equivalent Cl(1) atoms to form NaBr3Cl3 octahedra that share corners with three equivalent Na(3)Br3Cl3 octahedra, corners with three equivalent Na(1)Cl6 octahedra, edges with three equivalent Na(1)Cl6 octahedra, and edges with nine equivalent Na(3)Br3Cl3 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to six equivalent Na(3) 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°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Na(1) and three equivalent Na(3) atoms to form ClNa6 octahedra that share corners with three equivalent Br(1)Na6 octahedra, corners with three equivalent Cl(2)Na6 octahedra, edges with three equivalent Br(1)Na6 octahedra, edges with three equivalent Cl(2)Na6 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Cl site, Cl(2) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5BrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.526
_cell_length_b   16.526
_cell_length_c   16.526
_cell_angle_alpha   13.936
_cell_angle_beta   13.936
_cell_angle_gamma   13.936
_symmetry_Int_Tables_number   1
_cell_volume   227.824
_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  0.601  0.601  0.601  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.399  0.399  0.399  1.0
  Na  Na3  1  0.203  0.203  0.203  1.0
  Na  Na4  1  0.797  0.797  0.797  1.0
  Br  Br5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.098  0.098  0.098  1.0
  Cl  Cl7  1  0.699  0.699  0.699  1.0
  Cl  Cl8  1  0.301  0.301  0.301  1.0
  Cl  Cl9  1  0.902  0.902  0.902  1.0
[/CIF]
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The compound described by Na5BrCl4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form NaCl6 octahedra that share corners with three equivalent Na(3)Br3Cl3 octahedra, corners with three equivalent Na(2)Cl6 octahedra, edges with three equivalent Na(3)Br3Cl3 octahedra, edges with three equivalent Na(2)Cl6 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 six equivalent Cl(2) atoms to form a mixture of corner and edge-sharing NaCl6 octahedra. The corner-sharing octahedra are not tilted. In the third Na site, Na(3) is bonded to three equivalent Br(1) and three equivalent Cl(1) atoms to form NaBr3Cl3 octahedra that share corners with three equivalent Na(3)Br3Cl3 octahedra, corners with three equivalent Na(1)Cl6 octahedra, edges with three equivalent Na(1)Cl6 octahedra, and edges with nine equivalent Na(3)Br3Cl3 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to six equivalent Na(3) 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°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Na(1) and three equivalent Na(3) atoms to form ClNa6 octahedra that share corners with three equivalent Br(1)Na6 octahedra, corners with three equivalent Cl(2)Na6 octahedra, edges with three equivalent Br(1)Na6 octahedra, edges with three equivalent Cl(2)Na6 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Cl site, Cl(2) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5BrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.526
_cell_length_b   16.526
_cell_length_c   16.526
_cell_angle_alpha   13.936
_cell_angle_beta   13.936
_cell_angle_gamma   13.936
_symmetry_Int_Tables_number   1
_cell_volume   227.824
_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  0.601  0.601  0.601  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.399  0.399  0.399  1.0
  Na  Na3  1  0.203  0.203  0.203  1.0
  Na  Na4  1  0.797  0.797  0.797  1.0
  Br  Br5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.098  0.098  0.098  1.0
  Cl  Cl7  1  0.699  0.699  0.699  1.0
  Cl  Cl8  1  0.301  0.301  0.301  1.0
  Cl  Cl9  1  0.902  0.902  0.902  1.0
[/CIF]
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