The crystal structure described by Ba2NF is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of edge and corner-sharing BaN3F3 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 F(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent F(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 5°. F(1) is bonded to six equivalent Ba(1) atoms to form FBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent F(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.022
_cell_length_b   4.022
_cell_length_c   7.067
_cell_angle_alpha   73.470
_cell_angle_beta   73.470
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   93.497
_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  0.758  0.758  0.727  1.0
  Ba  Ba1  1  0.242  0.242  0.273  1.0
  N  N2  1  0.500  0.500  0.500  1.0
  F  F3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ba2NF is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of edge and corner-sharing BaN3F3 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 F(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent F(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 5°. F(1) is bonded to six equivalent Ba(1) atoms to form FBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with six equivalent N(1)Ba6 octahedra, and edges with six equivalent F(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.022
_cell_length_b   4.022
_cell_length_c   7.067
_cell_angle_alpha   73.470
_cell_angle_beta   73.470
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   93.497
_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  0.758  0.758  0.727  1.0
  Ba  Ba1  1  0.242  0.242  0.273  1.0
  N  N2  1  0.500  0.500  0.500  1.0
  F  F3  1  0.000  0.000  0.000  1.0
[/CIF]
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