The compound described by Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. N(1) is bonded to six Ba(1,1,1) atoms to form NBa6 octahedra that share corners with two equivalent F(1)Ba6 octahedra, corners with four 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 octahedral tilt angles range from 0-9°. F(1) is bonded to six Ba(1,1,1) atoms to form FBa6 octahedra that share corners with two equivalent N(1)Ba6 octahedra, corners with four 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 octahedral tilt angles range from 0-9°. is represented by the CIF file [CIF]
data_Ba2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.098
_cell_length_b   7.098
_cell_length_c   7.098
_cell_angle_alpha   132.291
_cell_angle_beta   132.291
_cell_angle_gamma   69.770
_symmetry_Int_Tables_number   1
_cell_volume   191.883
_cell_formula_units_Z   2
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  0.769  0.769  0.000  1.0
  Ba  Ba1  1  0.231  0.231  0.000  1.0
  Ba  Ba2  1  0.981  0.481  0.500  1.0
  Ba  Ba3  1  0.519  0.019  0.500  1.0
  N  N4  1  0.000  0.000  0.000  1.0
  N  N5  1  0.750  0.250  0.500  1.0
  F  F6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.250  0.750  0.500  1.0
[/CIF]
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The compound described by Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth Ba site, Ba(1) is bonded to three equivalent N(1) and three equivalent F(1) atoms to form a mixture of corner and edge-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. N(1) is bonded to six Ba(1,1,1) atoms to form NBa6 octahedra that share corners with two equivalent F(1)Ba6 octahedra, corners with four 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 octahedral tilt angles range from 0-9°. F(1) is bonded to six Ba(1,1,1) atoms to form FBa6 octahedra that share corners with two equivalent N(1)Ba6 octahedra, corners with four 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 octahedral tilt angles range from 0-9°. is represented by the CIF file [CIF]
data_Ba2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.098
_cell_length_b   7.098
_cell_length_c   7.098
_cell_angle_alpha   132.291
_cell_angle_beta   132.291
_cell_angle_gamma   69.770
_symmetry_Int_Tables_number   1
_cell_volume   191.883
_cell_formula_units_Z   2
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  0.769  0.769  0.000  1.0
  Ba  Ba1  1  0.231  0.231  0.000  1.0
  Ba  Ba2  1  0.981  0.481  0.500  1.0
  Ba  Ba3  1  0.519  0.019  0.500  1.0
  N  N4  1  0.000  0.000  0.000  1.0
  N  N5  1  0.750  0.250  0.500  1.0
  F  F6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.250  0.750  0.500  1.0
[/CIF]
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