The crystal structure described by Na2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Na sites. In the first Na site, Na(2) is bonded to six equivalent Na(1) and six equivalent Ba(1) atoms to form a mixture of corner, edge, and face-sharing NaBa6Na6 cuboctahedra. In the second Na site, Na(1) is bonded to two equivalent Na(2), four equivalent Na(1), and six equivalent Ba(1) atoms to form a mixture of corner, edge, and face-sharing NaBa6Na6 cuboctahedra. Ba(1) is bonded in a 16-coordinate geometry to three equivalent Na(2), nine equivalent Na(1), and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.371
_cell_length_b   7.371
_cell_length_c   11.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   562.194
_cell_formula_units_Z   4
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  0.333  0.667  0.438  1.0
  Ba  Ba1  1  0.667  0.333  0.938  1.0
  Ba  Ba2  1  0.667  0.333  0.562  1.0
  Ba  Ba3  1  0.333  0.667  0.062  1.0
  Na  Na4  1  0.169  0.338  0.750  1.0
  Na  Na5  1  0.831  0.169  0.250  1.0
  Na  Na6  1  0.338  0.169  0.250  1.0
  Na  Na7  1  0.662  0.831  0.750  1.0
  Na  Na8  1  0.000  0.000  1.000  1.0
  Na  Na9  1  0.000  0.000  0.500  1.0
  Na  Na10  1  0.831  0.662  0.250  1.0
  Na  Na11  1  0.169  0.831  0.750  1.0
[/CIF]
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The crystal structure described by Na2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Na sites. In the first Na site, Na(2) is bonded to six equivalent Na(1) and six equivalent Ba(1) atoms to form a mixture of corner, edge, and face-sharing NaBa6Na6 cuboctahedra. In the second Na site, Na(1) is bonded to two equivalent Na(2), four equivalent Na(1), and six equivalent Ba(1) atoms to form a mixture of corner, edge, and face-sharing NaBa6Na6 cuboctahedra. Ba(1) is bonded in a 16-coordinate geometry to three equivalent Na(2), nine equivalent Na(1), and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.371
_cell_length_b   7.371
_cell_length_c   11.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   562.194
_cell_formula_units_Z   4
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  0.333  0.667  0.438  1.0
  Ba  Ba1  1  0.667  0.333  0.938  1.0
  Ba  Ba2  1  0.667  0.333  0.562  1.0
  Ba  Ba3  1  0.333  0.667  0.062  1.0
  Na  Na4  1  0.169  0.338  0.750  1.0
  Na  Na5  1  0.831  0.169  0.250  1.0
  Na  Na6  1  0.338  0.169  0.250  1.0
  Na  Na7  1  0.662  0.831  0.750  1.0
  Na  Na8  1  0.000  0.000  1.000  1.0
  Na  Na9  1  0.000  0.000  0.500  1.0
  Na  Na10  1  0.831  0.662  0.250  1.0
  Na  Na11  1  0.169  0.831  0.750  1.0
[/CIF]
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