The material structure described by Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent Cl(1) atoms to form distorted BaN3Cl3 octahedra that share corners with three equivalent Ba(2)Br3N3 octahedra, corners with three equivalent Ba(1)N3Cl3 octahedra, edges with three equivalent Ba(2)Br3N3 octahedra, and edges with nine equivalent Ba(1)N3Cl3 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form distorted BaBr3N3 octahedra that share corners with three equivalent Ba(3)Br3N3 octahedra, corners with three equivalent Ba(1)N3Cl3 octahedra, edges with three equivalent Ba(3)Br3N3 octahedra, edges with three equivalent Ba(1)N3Cl3 octahedra, and edges with six equivalent Ba(2)Br3N3 octahedra. The corner-sharing octahedra are not tilted. In the third Ba site, Ba(3) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ba(1) and three equivalent Ba(2) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra, corners with three equivalent Cl(1)Ba6 octahedra, edges with three equivalent Br(1)Ba6 octahedra, edges with three equivalent Cl(1)Ba6 octahedra, and edges with six equivalent N(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second N site, N(2) is bonded to six equivalent Ba(3) atoms to form NBa6 octahedra that share corners with six equivalent Br(1)Ba6 octahedra, edges with six equivalent N(2)Ba6 octahedra, and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. Br(1) is bonded to three equivalent Ba(2) and three equivalent Ba(3) atoms to form distorted BrBa6 octahedra that share corners with three equivalent N(1)Ba6 octahedra, corners with three equivalent N(2)Ba6 octahedra, edges with three equivalent N(1)Ba6 octahedra, edges with three equivalent N(2)Ba6 octahedra, and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl(1) is bonded to six equivalent Ba(1) atoms to form distorted ClBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF file [CIF]
data_Ba6Br2N3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.169
_cell_length_b   4.169
_cell_length_c   23.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   355.157
_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
  Ba  Ba0  1  0.333  0.667  0.898  1.0
  Ba  Ba1  1  0.000  0.000  0.228  1.0
  Ba  Ba2  1  0.667  0.333  0.562  1.0
  Ba  Ba3  1  0.000  0.000  0.772  1.0
  Ba  Ba4  1  0.667  0.333  0.102  1.0
  Ba  Ba5  1  0.333  0.667  0.438  1.0
  Br  Br6  1  0.667  0.333  0.333  1.0
  Br  Br7  1  0.333  0.667  0.667  1.0
  N  N8  1  0.667  0.333  0.834  1.0
  N  N9  1  0.333  0.667  0.166  1.0
  N  N10  1  0.000  0.000  0.500  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent Cl(1) atoms to form distorted BaN3Cl3 octahedra that share corners with three equivalent Ba(2)Br3N3 octahedra, corners with three equivalent Ba(1)N3Cl3 octahedra, edges with three equivalent Ba(2)Br3N3 octahedra, and edges with nine equivalent Ba(1)N3Cl3 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form distorted BaBr3N3 octahedra that share corners with three equivalent Ba(3)Br3N3 octahedra, corners with three equivalent Ba(1)N3Cl3 octahedra, edges with three equivalent Ba(3)Br3N3 octahedra, edges with three equivalent Ba(1)N3Cl3 octahedra, and edges with six equivalent Ba(2)Br3N3 octahedra. The corner-sharing octahedra are not tilted. In the third Ba site, Ba(3) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ba(1) and three equivalent Ba(2) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra, corners with three equivalent Cl(1)Ba6 octahedra, edges with three equivalent Br(1)Ba6 octahedra, edges with three equivalent Cl(1)Ba6 octahedra, and edges with six equivalent N(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second N site, N(2) is bonded to six equivalent Ba(3) atoms to form NBa6 octahedra that share corners with six equivalent Br(1)Ba6 octahedra, edges with six equivalent N(2)Ba6 octahedra, and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. Br(1) is bonded to three equivalent Ba(2) and three equivalent Ba(3) atoms to form distorted BrBa6 octahedra that share corners with three equivalent N(1)Ba6 octahedra, corners with three equivalent N(2)Ba6 octahedra, edges with three equivalent N(1)Ba6 octahedra, edges with three equivalent N(2)Ba6 octahedra, and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl(1) is bonded to six equivalent Ba(1) atoms to form distorted ClBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF file [CIF]
data_Ba6Br2N3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.169
_cell_length_b   4.169
_cell_length_c   23.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   355.157
_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
  Ba  Ba0  1  0.333  0.667  0.898  1.0
  Ba  Ba1  1  0.000  0.000  0.228  1.0
  Ba  Ba2  1  0.667  0.333  0.562  1.0
  Ba  Ba3  1  0.000  0.000  0.772  1.0
  Ba  Ba4  1  0.667  0.333  0.102  1.0
  Ba  Ba5  1  0.333  0.667  0.438  1.0
  Br  Br6  1  0.667  0.333  0.333  1.0
  Br  Br7  1  0.333  0.667  0.667  1.0
  N  N8  1  0.667  0.333  0.834  1.0
  N  N9  1  0.333  0.667  0.166  1.0
  N  N10  1  0.000  0.000  0.500  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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