The material described by BiNBa3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded in a 2-coordinate geometry to four equivalent Bi(1) and two equivalent N(1) atoms. Bi(1) is bonded to twelve equivalent Ba(1) atoms to form BiBa12 cuboctahedra that share corners with six equivalent Bi(1)Ba12 cuboctahedra, corners with six equivalent N(1)Ba6 octahedra, faces with eight equivalent Bi(1)Ba12 cuboctahedra, and faces with six equivalent N(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 17°. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Bi(1)Ba12 cuboctahedra, faces with six equivalent Bi(1)Ba12 cuboctahedra, and faces with two equivalent N(1)Ba6 octahedra. is represented by the CIF file [CIF]
data_Ba3BiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.728
_cell_length_b   7.728
_cell_length_c   6.779
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   350.631
_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  0.158  0.842  0.250  1.0
  Ba  Ba1  1  0.842  0.684  0.750  1.0
  Ba  Ba2  1  0.316  0.158  0.750  1.0
  Ba  Ba3  1  0.842  0.158  0.750  1.0
  Ba  Ba4  1  0.684  0.842  0.250  1.0
  Ba  Ba5  1  0.158  0.316  0.250  1.0
  Bi  Bi6  1  0.333  0.667  0.750  1.0
  Bi  Bi7  1  0.667  0.333  0.250  1.0
  N  N8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by BiNBa3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded in a 2-coordinate geometry to four equivalent Bi(1) and two equivalent N(1) atoms. Bi(1) is bonded to twelve equivalent Ba(1) atoms to form BiBa12 cuboctahedra that share corners with six equivalent Bi(1)Ba12 cuboctahedra, corners with six equivalent N(1)Ba6 octahedra, faces with eight equivalent Bi(1)Ba12 cuboctahedra, and faces with six equivalent N(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 17°. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Bi(1)Ba12 cuboctahedra, faces with six equivalent Bi(1)Ba12 cuboctahedra, and faces with two equivalent N(1)Ba6 octahedra. is represented by the CIF file [CIF]
data_Ba3BiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.728
_cell_length_b   7.728
_cell_length_c   6.779
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   350.631
_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  0.158  0.842  0.250  1.0
  Ba  Ba1  1  0.842  0.684  0.750  1.0
  Ba  Ba2  1  0.316  0.158  0.750  1.0
  Ba  Ba3  1  0.842  0.158  0.750  1.0
  Ba  Ba4  1  0.684  0.842  0.250  1.0
  Ba  Ba5  1  0.158  0.316  0.250  1.0
  Bi  Bi6  1  0.333  0.667  0.750  1.0
  Bi  Bi7  1  0.667  0.333  0.250  1.0
  N  N8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.000  0.000  0.500  1.0
[/CIF]
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