The material described by BaNa crystallizes in the trigonal R-3m space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), two equivalent Na(4), three equivalent Ba(1), and three equivalent Ba(2) atoms to form a mixture of distorted corner and face-sharing NaBa6Na6 cuboctahedra. In the second Na site, Na(2) is bonded to three equivalent Na(1), three equivalent Na(4), three equivalent Ba(1), and three equivalent Ba(2) atoms to form a mixture of distorted corner and face-sharing NaBa6Na6 cuboctahedra. In the third Na site, Na(3) is bonded to six equivalent Na(1) and six equivalent Ba(2) atoms to form a mixture of corner and face-sharing NaBa6Na6 cuboctahedra. In the fourth Na site, Na(4) is bonded to two equivalent Na(2), four equivalent Na(1), two equivalent Ba(2), and four equivalent Ba(1) atoms to form a mixture of corner and face-sharing NaBa6Na6 cuboctahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 14-coordinate geometry to one Na(2), two equivalent Na(4), three equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms. In the second Ba site, Ba(2) is bonded in a 14-coordinate geometry to one Na(2), one Na(3), one Na(4), three equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms. is represented by the CIF card [CIF]
data_BaNa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.074
_cell_length_b   12.074
_cell_length_c   12.074
_cell_angle_alpha   59.943
_cell_angle_beta   59.949
_cell_angle_gamma   59.953
_symmetry_Int_Tables_number   1
_cell_volume   1243.141
_cell_formula_units_Z   12
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  0.191  0.809  0.809  1.0
  Ba  Ba1  1  0.941  0.941  0.559  1.0
  Ba  Ba2  1  0.809  0.191  0.191  1.0
  Ba  Ba3  1  0.559  0.559  0.941  1.0
  Ba  Ba4  1  0.809  0.191  0.809  1.0
  Ba  Ba5  1  0.559  0.941  0.941  1.0
  Ba  Ba6  1  0.191  0.809  0.191  1.0
  Ba  Ba7  1  0.941  0.559  0.559  1.0
  Ba  Ba8  1  0.809  0.809  0.191  1.0
  Ba  Ba9  1  0.941  0.559  0.941  1.0
  Ba  Ba10  1  0.191  0.191  0.809  1.0
  Ba  Ba11  1  0.559  0.941  0.559  1.0
  Na  Na12  1  0.578  0.265  0.578  1.0
  Na  Na13  1  0.485  0.172  0.172  1.0
  Na  Na14  1  0.578  0.578  0.578  1.0
  Na  Na15  1  0.172  0.172  0.485  1.0
  Na  Na16  1  0.265  0.578  0.578  1.0
  Na  Na17  1  0.172  0.485  0.172  1.0
  Na  Na18  1  0.578  0.578  0.265  1.0
  Na  Na19  1  0.172  0.172  0.172  1.0
  Na  Na20  1  0.375  0.375  0.375  1.0
  Na  Na21  1  0.375  0.375  0.875  1.0
  Na  Na22  1  0.375  0.875  0.375  1.0
  Na  Na23  1  0.875  0.375  0.375  1.0
[/CIF]
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The material described by BaNa crystallizes in the trigonal R-3m space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), two equivalent Na(4), three equivalent Ba(1), and three equivalent Ba(2) atoms to form a mixture of distorted corner and face-sharing NaBa6Na6 cuboctahedra. In the second Na site, Na(2) is bonded to three equivalent Na(1), three equivalent Na(4), three equivalent Ba(1), and three equivalent Ba(2) atoms to form a mixture of distorted corner and face-sharing NaBa6Na6 cuboctahedra. In the third Na site, Na(3) is bonded to six equivalent Na(1) and six equivalent Ba(2) atoms to form a mixture of corner and face-sharing NaBa6Na6 cuboctahedra. In the fourth Na site, Na(4) is bonded to two equivalent Na(2), four equivalent Na(1), two equivalent Ba(2), and four equivalent Ba(1) atoms to form a mixture of corner and face-sharing NaBa6Na6 cuboctahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 14-coordinate geometry to one Na(2), two equivalent Na(4), three equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms. In the second Ba site, Ba(2) is bonded in a 14-coordinate geometry to one Na(2), one Na(3), one Na(4), three equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms. is represented by the CIF card [CIF]
data_BaNa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.074
_cell_length_b   12.074
_cell_length_c   12.074
_cell_angle_alpha   59.943
_cell_angle_beta   59.949
_cell_angle_gamma   59.953
_symmetry_Int_Tables_number   1
_cell_volume   1243.141
_cell_formula_units_Z   12
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  0.191  0.809  0.809  1.0
  Ba  Ba1  1  0.941  0.941  0.559  1.0
  Ba  Ba2  1  0.809  0.191  0.191  1.0
  Ba  Ba3  1  0.559  0.559  0.941  1.0
  Ba  Ba4  1  0.809  0.191  0.809  1.0
  Ba  Ba5  1  0.559  0.941  0.941  1.0
  Ba  Ba6  1  0.191  0.809  0.191  1.0
  Ba  Ba7  1  0.941  0.559  0.559  1.0
  Ba  Ba8  1  0.809  0.809  0.191  1.0
  Ba  Ba9  1  0.941  0.559  0.941  1.0
  Ba  Ba10  1  0.191  0.191  0.809  1.0
  Ba  Ba11  1  0.559  0.941  0.559  1.0
  Na  Na12  1  0.578  0.265  0.578  1.0
  Na  Na13  1  0.485  0.172  0.172  1.0
  Na  Na14  1  0.578  0.578  0.578  1.0
  Na  Na15  1  0.172  0.172  0.485  1.0
  Na  Na16  1  0.265  0.578  0.578  1.0
  Na  Na17  1  0.172  0.485  0.172  1.0
  Na  Na18  1  0.578  0.578  0.265  1.0
  Na  Na19  1  0.172  0.172  0.172  1.0
  Na  Na20  1  0.375  0.375  0.375  1.0
  Na  Na21  1  0.375  0.375  0.875  1.0
  Na  Na22  1  0.375  0.875  0.375  1.0
  Na  Na23  1  0.875  0.375  0.375  1.0
[/CIF]
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