The material structure described by Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(2), two equivalent N(1), two equivalent Br(1), and one Cl(1) atom to form distorted BaBr2N3Cl octahedra that share corners with three equivalent Ba(1)Br2N3Cl octahedra, corners with three equivalent Ba(2)Br3N3 octahedra, edges with three equivalent Ba(1)Br2N3Cl octahedra, edges with three equivalent Ba(2)Br3N3 octahedra, and edges with six equivalent Ba(3)BrN3Cl2 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form distorted BaBr3N3 octahedra that share corners with three equivalent Ba(1)Br2N3Cl octahedra, corners with three equivalent Ba(3)BrN3Cl2 octahedra, edges with three equivalent Ba(1)Br2N3Cl octahedra, edges with three equivalent Ba(3)BrN3Cl2 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 one N(1), two equivalent N(2), one Br(1), and two equivalent Cl(1) atoms to form distorted BaBrN3Cl2 octahedra that share corners with three equivalent Ba(2)Br3N3 octahedra, corners with three equivalent Ba(3)BrN3Cl2 octahedra, edges with three equivalent Ba(2)Br3N3 octahedra, edges with three equivalent Ba(3)BrN3Cl2 octahedra, and edges with six equivalent Ba(1)Br2N3Cl octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(3) and four equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Br(1)Ba6 octahedra, edges with two equivalent N(1)Ba6 octahedra, edges with two equivalent Br(1)Ba6 octahedra, edges with four equivalent N(2)Ba6 octahedra, and edges with four equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second N site, N(2) is bonded to one Ba(1), two equivalent Ba(3), 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,  an edgeedge with one Cl(1)Ba6 octahedra, edges with two equivalent N(1)Ba6 octahedra, edges with four equivalent N(2)Ba6 octahedra, and edges with five equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. Br(1) is bonded to one Ba(3), two equivalent Ba(1), and three equivalent Ba(2) atoms to form distorted BrBa6 octahedra that share corners with three equivalent N(1)Ba6 octahedra, corners with three equivalent N(2)Ba6 octahedra,  an edgeedge with one N(1)Ba6 octahedra, edges with two equivalent Cl(1)Ba6 octahedra, edges with four equivalent Br(1)Ba6 octahedra, and edges with five equivalent N(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. Cl(1) is bonded to two equivalent Ba(1) and four equivalent Ba(3) atoms to form distorted ClBa6 octahedra that share corners with six equivalent N(2)Ba6 octahedra, edges with two equivalent N(2)Ba6 octahedra, edges with two equivalent Cl(1)Ba6 octahedra, edges with four equivalent N(1)Ba6 octahedra, and edges with four equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the CIF file [CIF]
data_Ba6Br2N3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.074
_cell_length_b   11.074
_cell_length_c   8.265
_cell_angle_alpha   73.310
_cell_angle_beta   73.310
_cell_angle_gamma   21.786
_symmetry_Int_Tables_number   1
_cell_volume   359.742
_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  0.924  0.924  0.688  1.0
  Ba  Ba1  1  0.257  0.257  0.687  1.0
  Ba  Ba2  1  0.589  0.589  0.690  1.0
  Ba  Ba3  1  0.076  0.076  0.312  1.0
  Ba  Ba4  1  0.411  0.411  0.310  1.0
  Ba  Ba5  1  0.743  0.743  0.313  1.0
  Br  Br6  1  0.333  0.333  0.000  1.0
  Br  Br7  1  0.667  0.667  1.000  1.0
  N  N8  1  0.500  0.500  0.500  1.0
  N  N9  1  0.833  0.833  0.500  1.0
  N  N10  1  0.167  0.167  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 monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(2), two equivalent N(1), two equivalent Br(1), and one Cl(1) atom to form distorted BaBr2N3Cl octahedra that share corners with three equivalent Ba(1)Br2N3Cl octahedra, corners with three equivalent Ba(2)Br3N3 octahedra, edges with three equivalent Ba(1)Br2N3Cl octahedra, edges with three equivalent Ba(2)Br3N3 octahedra, and edges with six equivalent Ba(3)BrN3Cl2 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form distorted BaBr3N3 octahedra that share corners with three equivalent Ba(1)Br2N3Cl octahedra, corners with three equivalent Ba(3)BrN3Cl2 octahedra, edges with three equivalent Ba(1)Br2N3Cl octahedra, edges with three equivalent Ba(3)BrN3Cl2 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 one N(1), two equivalent N(2), one Br(1), and two equivalent Cl(1) atoms to form distorted BaBrN3Cl2 octahedra that share corners with three equivalent Ba(2)Br3N3 octahedra, corners with three equivalent Ba(3)BrN3Cl2 octahedra, edges with three equivalent Ba(2)Br3N3 octahedra, edges with three equivalent Ba(3)BrN3Cl2 octahedra, and edges with six equivalent Ba(1)Br2N3Cl octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(3) and four equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Br(1)Ba6 octahedra, edges with two equivalent N(1)Ba6 octahedra, edges with two equivalent Br(1)Ba6 octahedra, edges with four equivalent N(2)Ba6 octahedra, and edges with four equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second N site, N(2) is bonded to one Ba(1), two equivalent Ba(3), 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,  an edgeedge with one Cl(1)Ba6 octahedra, edges with two equivalent N(1)Ba6 octahedra, edges with four equivalent N(2)Ba6 octahedra, and edges with five equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. Br(1) is bonded to one Ba(3), two equivalent Ba(1), and three equivalent Ba(2) atoms to form distorted BrBa6 octahedra that share corners with three equivalent N(1)Ba6 octahedra, corners with three equivalent N(2)Ba6 octahedra,  an edgeedge with one N(1)Ba6 octahedra, edges with two equivalent Cl(1)Ba6 octahedra, edges with four equivalent Br(1)Ba6 octahedra, and edges with five equivalent N(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. Cl(1) is bonded to two equivalent Ba(1) and four equivalent Ba(3) atoms to form distorted ClBa6 octahedra that share corners with six equivalent N(2)Ba6 octahedra, edges with two equivalent N(2)Ba6 octahedra, edges with two equivalent Cl(1)Ba6 octahedra, edges with four equivalent N(1)Ba6 octahedra, and edges with four equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the CIF file [CIF]
data_Ba6Br2N3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.074
_cell_length_b   11.074
_cell_length_c   8.265
_cell_angle_alpha   73.310
_cell_angle_beta   73.310
_cell_angle_gamma   21.786
_symmetry_Int_Tables_number   1
_cell_volume   359.742
_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  0.924  0.924  0.688  1.0
  Ba  Ba1  1  0.257  0.257  0.687  1.0
  Ba  Ba2  1  0.589  0.589  0.690  1.0
  Ba  Ba3  1  0.076  0.076  0.312  1.0
  Ba  Ba4  1  0.411  0.411  0.310  1.0
  Ba  Ba5  1  0.743  0.743  0.313  1.0
  Br  Br6  1  0.333  0.333  0.000  1.0
  Br  Br7  1  0.667  0.667  1.000  1.0
  N  N8  1  0.500  0.500  0.500  1.0
  N  N9  1  0.833  0.833  0.500  1.0
  N  N10  1  0.167  0.167  0.500  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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