The material described by NaBa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form NaBa12 cuboctahedra that share corners with four equivalent Na(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Na4 cuboctahedra, edges with eight equivalent Na(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Na4 cuboctahedra, faces with four equivalent Na(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Na4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Na4 cuboctahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Na4 cuboctahedra, edges with eight equivalent Na(1)Ba12 cuboctahedra, edges with eight equivalent Ba(1)Ba8Na4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Na4 cuboctahedra, faces with four equivalent Na(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Na4 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Na4 cuboctahedra. In the second Ba site, Ba(2) is bonded to four equivalent Na(1) and eight equivalent Ba(1) atoms to form BaBa8Na4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Na4 cuboctahedra, corners with eight equivalent Na(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Na4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Na4 cuboctahedra, faces with four equivalent Ba(2)Ba8Na4 cuboctahedra, faces with six equivalent Na(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Na4 cuboctahedra. is represented by the CIF file [CIF]
data_Ba3Na
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.854
_cell_length_b   7.854
_cell_length_c   7.854
_cell_angle_alpha   135.385
_cell_angle_beta   135.385
_cell_angle_gamma   64.933
_symmetry_Int_Tables_number   1
_cell_volume   235.593
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by NaBa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form NaBa12 cuboctahedra that share corners with four equivalent Na(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Na4 cuboctahedra, edges with eight equivalent Na(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Na4 cuboctahedra, faces with four equivalent Na(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Na4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Na4 cuboctahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Na4 cuboctahedra, edges with eight equivalent Na(1)Ba12 cuboctahedra, edges with eight equivalent Ba(1)Ba8Na4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Na4 cuboctahedra, faces with four equivalent Na(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Na4 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Na4 cuboctahedra. In the second Ba site, Ba(2) is bonded to four equivalent Na(1) and eight equivalent Ba(1) atoms to form BaBa8Na4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Na4 cuboctahedra, corners with eight equivalent Na(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Na4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Na4 cuboctahedra, faces with four equivalent Ba(2)Ba8Na4 cuboctahedra, faces with six equivalent Na(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Na4 cuboctahedra. is represented by the CIF file [CIF]
data_Ba3Na
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.854
_cell_length_b   7.854
_cell_length_c   7.854
_cell_angle_alpha   135.385
_cell_angle_beta   135.385
_cell_angle_gamma   64.933
_symmetry_Int_Tables_number   1
_cell_volume   235.593
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
[/CIF]
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