The compound described by Na16Ba6N crystallizes in the cubic Im-3m space group. There are two inequivalent Na sites. In the first Na site, Na(2) is bonded in a 10-coordinate geometry to two equivalent Na(1), six equivalent Na(2), and two equivalent Ba(1) atoms. In the second Na site, Na(1) is bonded to six equivalent Na(2) and six equivalent Ba(1) atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent Na(1)Ba6Na6 cuboctahedra, faces with six equivalent Na(1)Ba6Na6 cuboctahedra, and faces with two equivalent N(1)Ba6 octahedra. Ba(1) is bonded in a single-bond geometry to four equivalent Na(1), four equivalent Na(2), and one N(1) atom. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share faces with eight equivalent Na(1)Ba6Na6 cuboctahedra. is represented by the CIF file [CIF]
data_Ba6Na16N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.746
_cell_length_b   10.746
_cell_length_c   10.746
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   955.318
_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  0.229  0.229  0.000  1.0
  Ba  Ba1  1  0.000  0.229  0.229  1.0
  Ba  Ba2  1  0.000  0.771  0.771  1.0
  Ba  Ba3  1  0.771  0.000  0.771  1.0
  Ba  Ba4  1  0.229  0.000  0.229  1.0
  Ba  Ba5  1  0.771  0.771  0.000  1.0
  Na  Na6  1  0.500  0.500  0.500  1.0
  Na  Na7  1  0.000  0.000  0.500  1.0
  Na  Na8  1  0.500  0.000  0.000  1.0
  Na  Na9  1  0.000  0.500  0.000  1.0
  Na  Na10  1  0.348  0.695  0.348  1.0
  Na  Na11  1  0.652  0.000  0.348  1.0
  Na  Na12  1  0.348  0.000  0.652  1.0
  Na  Na13  1  0.652  0.348  0.000  1.0
  Na  Na14  1  0.348  0.348  0.695  1.0
  Na  Na15  1  0.695  0.348  0.348  1.0
  Na  Na16  1  0.000  0.348  0.652  1.0
  Na  Na17  1  0.305  0.652  0.652  1.0
  Na  Na18  1  0.348  0.652  0.000  1.0
  Na  Na19  1  0.000  0.652  0.348  1.0
  Na  Na20  1  0.652  0.652  0.305  1.0
  Na  Na21  1  0.652  0.305  0.652  1.0
  N  N22  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Na16Ba6N crystallizes in the cubic Im-3m space group. There are two inequivalent Na sites. In the first Na site, Na(2) is bonded in a 10-coordinate geometry to two equivalent Na(1), six equivalent Na(2), and two equivalent Ba(1) atoms. In the second Na site, Na(1) is bonded to six equivalent Na(2) and six equivalent Ba(1) atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent Na(1)Ba6Na6 cuboctahedra, faces with six equivalent Na(1)Ba6Na6 cuboctahedra, and faces with two equivalent N(1)Ba6 octahedra. Ba(1) is bonded in a single-bond geometry to four equivalent Na(1), four equivalent Na(2), and one N(1) atom. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share faces with eight equivalent Na(1)Ba6Na6 cuboctahedra. is represented by the CIF file [CIF]
data_Ba6Na16N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.746
_cell_length_b   10.746
_cell_length_c   10.746
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   955.318
_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  0.229  0.229  0.000  1.0
  Ba  Ba1  1  0.000  0.229  0.229  1.0
  Ba  Ba2  1  0.000  0.771  0.771  1.0
  Ba  Ba3  1  0.771  0.000  0.771  1.0
  Ba  Ba4  1  0.229  0.000  0.229  1.0
  Ba  Ba5  1  0.771  0.771  0.000  1.0
  Na  Na6  1  0.500  0.500  0.500  1.0
  Na  Na7  1  0.000  0.000  0.500  1.0
  Na  Na8  1  0.500  0.000  0.000  1.0
  Na  Na9  1  0.000  0.500  0.000  1.0
  Na  Na10  1  0.348  0.695  0.348  1.0
  Na  Na11  1  0.652  0.000  0.348  1.0
  Na  Na12  1  0.348  0.000  0.652  1.0
  Na  Na13  1  0.652  0.348  0.000  1.0
  Na  Na14  1  0.348  0.348  0.695  1.0
  Na  Na15  1  0.695  0.348  0.348  1.0
  Na  Na16  1  0.000  0.348  0.652  1.0
  Na  Na17  1  0.305  0.652  0.652  1.0
  Na  Na18  1  0.348  0.652  0.000  1.0
  Na  Na19  1  0.000  0.652  0.348  1.0
  Na  Na20  1  0.652  0.652  0.305  1.0
  Na  Na21  1  0.652  0.305  0.652  1.0
  N  N22  1  0.000  0.000  0.000  1.0
[/CIF]
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