The crystal structure described by Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and four equivalent F(1) atoms to form BaN2F4 octahedra that share corners with six equivalent Ba(1)N2F4 octahedra, edges with four equivalent Ba(1)N2F4 octahedra, and edges with eight equivalent Ba(2)N4F2 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded to four equivalent N(1) and two equivalent F(1) atoms to form BaN4F2 octahedra that share corners with six equivalent Ba(2)N4F2 octahedra, edges with four equivalent Ba(2)N4F2 octahedra, and edges with eight equivalent Ba(1)N2F4 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form NBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with four equivalent N(1)Ba6 octahedra, and edges with eight equivalent F(1)Ba6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form FBa6 octahedra that share corners with six equivalent F(1)Ba6 octahedra, edges with four equivalent F(1)Ba6 octahedra, and edges with eight equivalent N(1)Ba6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.108
_cell_length_b   4.108
_cell_length_c   5.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.492
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  F  F3  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and four equivalent F(1) atoms to form BaN2F4 octahedra that share corners with six equivalent Ba(1)N2F4 octahedra, edges with four equivalent Ba(1)N2F4 octahedra, and edges with eight equivalent Ba(2)N4F2 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded to four equivalent N(1) and two equivalent F(1) atoms to form BaN4F2 octahedra that share corners with six equivalent Ba(2)N4F2 octahedra, edges with four equivalent Ba(2)N4F2 octahedra, and edges with eight equivalent Ba(1)N2F4 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form NBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra, edges with four equivalent N(1)Ba6 octahedra, and edges with eight equivalent F(1)Ba6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form FBa6 octahedra that share corners with six equivalent F(1)Ba6 octahedra, edges with four equivalent F(1)Ba6 octahedra, and edges with eight equivalent N(1)Ba6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.108
_cell_length_b   4.108
_cell_length_c   5.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.492
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  F  F3  1  0.500  0.500  0.000  1.0
[/CIF]
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