The material structure described by Na3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to four equivalent Na(2) and four equivalent B(1) atoms. In the second Na site, Na(2) is bonded to eight equivalent Na(1) and four equivalent B(1) atoms to form distorted NaNa8B4 cuboctahedra that share corners with four equivalent Na(2)Na8B4 cuboctahedra, corners with eight equivalent B(1)Na12 cuboctahedra, edges with eight equivalent Na(2)Na8B4 cuboctahedra, faces with four equivalent Na(2)Na8B4 cuboctahedra, and faces with six equivalent B(1)Na12 cuboctahedra. B(1) is bonded to four equivalent Na(2) and eight equivalent Na(1) atoms to form distorted BNa12 cuboctahedra that share corners with four equivalent B(1)Na12 cuboctahedra, corners with eight equivalent Na(2)Na8B4 cuboctahedra, edges with eight equivalent B(1)Na12 cuboctahedra, faces with four equivalent B(1)Na12 cuboctahedra, and faces with six equivalent Na(2)Na8B4 cuboctahedra. is represented by the CIF file [CIF]
data_Na3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   5.298
_cell_length_c   5.298
_cell_angle_alpha   129.042
_cell_angle_beta   129.042
_cell_angle_gamma   74.943
_symmetry_Int_Tables_number   1
_cell_volume   87.363
_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
  Na  Na0  1  0.750  0.250  0.500  1.0
  Na  Na1  1  0.250  0.750  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Na3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to four equivalent Na(2) and four equivalent B(1) atoms. In the second Na site, Na(2) is bonded to eight equivalent Na(1) and four equivalent B(1) atoms to form distorted NaNa8B4 cuboctahedra that share corners with four equivalent Na(2)Na8B4 cuboctahedra, corners with eight equivalent B(1)Na12 cuboctahedra, edges with eight equivalent Na(2)Na8B4 cuboctahedra, faces with four equivalent Na(2)Na8B4 cuboctahedra, and faces with six equivalent B(1)Na12 cuboctahedra. B(1) is bonded to four equivalent Na(2) and eight equivalent Na(1) atoms to form distorted BNa12 cuboctahedra that share corners with four equivalent B(1)Na12 cuboctahedra, corners with eight equivalent Na(2)Na8B4 cuboctahedra, edges with eight equivalent B(1)Na12 cuboctahedra, faces with four equivalent B(1)Na12 cuboctahedra, and faces with six equivalent Na(2)Na8B4 cuboctahedra. is represented by the CIF file [CIF]
data_Na3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   5.298
_cell_length_c   5.298
_cell_angle_alpha   129.042
_cell_angle_beta   129.042
_cell_angle_gamma   74.943
_symmetry_Int_Tables_number   1
_cell_volume   87.363
_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
  Na  Na0  1  0.750  0.250  0.500  1.0
  Na  Na1  1  0.250  0.750  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.000  0.000  0.000  1.0
[/CIF]
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