The material structure described by Ba2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded to three equivalent N(1) and three equivalent Cl(1) atoms to form a mixture of corner and edge-sharing BaN3Cl3 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 Cl(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 12°. 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 12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.132
_cell_length_b   4.132
_cell_length_c   8.011
_cell_angle_alpha   75.055
_cell_angle_beta   75.055
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   113.097
_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  0.231  0.231  0.306  1.0
  Ba  Ba1  1  0.769  0.769  0.694  1.0
  N  N2  1  0.500  0.500  0.500  1.0
  Cl  Cl3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ba2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded to three equivalent N(1) and three equivalent Cl(1) atoms to form a mixture of corner and edge-sharing BaN3Cl3 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 Cl(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 12°. 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 12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.132
_cell_length_b   4.132
_cell_length_c   8.011
_cell_angle_alpha   75.055
_cell_angle_beta   75.055
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   113.097
_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  0.231  0.231  0.306  1.0
  Ba  Ba1  1  0.769  0.769  0.694  1.0
  N  N2  1  0.500  0.500  0.500  1.0
  Cl  Cl3  1  0.000  0.000  0.000  1.0
[/CIF]
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