The compound described by Ba2NBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded to three equivalent N(1) 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. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Br(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. Br(1) is bonded to six equivalent Ba(1) atoms to form distorted BrBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2BrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.168
_cell_length_b   4.168
_cell_length_c   8.295
_cell_angle_alpha   75.450
_cell_angle_beta   75.450
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   119.424
_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  0.229  0.229  0.314  1.0
  Ba  Ba1  1  0.771  0.771  0.686  1.0
  Br  Br2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Ba2NBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded to three equivalent N(1) 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. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Br(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. Br(1) is bonded to six equivalent Ba(1) atoms to form distorted BrBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2BrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.168
_cell_length_b   4.168
_cell_length_c   8.295
_cell_angle_alpha   75.450
_cell_angle_beta   75.450
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   119.424
_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  0.229  0.229  0.314  1.0
  Ba  Ba1  1  0.771  0.771  0.686  1.0
  Br  Br2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.500  0.500  1.0
[/CIF]
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