The compound described by NaAl3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form NaAl12 cuboctahedra that share corners with four equivalent Na(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Na4Al8 cuboctahedra, edges with eight equivalent Na(1)Al12 cuboctahedra, faces with four equivalent Na(1)Al12 cuboctahedra, and faces with six equivalent Al(2)Na4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to four equivalent Na(1) and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded to four equivalent Na(1) and eight equivalent Al(1) atoms to form AlNa4Al8 cuboctahedra that share corners with four equivalent Al(2)Na4Al8 cuboctahedra, corners with eight equivalent Na(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Na4Al8 cuboctahedra, faces with four equivalent Al(2)Na4Al8 cuboctahedra, and faces with six equivalent Na(1)Al12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.041
_cell_length_b   5.041
_cell_length_c   5.041
_cell_angle_alpha   128.561
_cell_angle_beta   128.561
_cell_angle_gamma   75.717
_symmetry_Int_Tables_number   1
_cell_volume   76.199
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.750  0.250  0.500  1.0
  Al  Al2  1  0.250  0.750  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by NaAl3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form NaAl12 cuboctahedra that share corners with four equivalent Na(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Na4Al8 cuboctahedra, edges with eight equivalent Na(1)Al12 cuboctahedra, faces with four equivalent Na(1)Al12 cuboctahedra, and faces with six equivalent Al(2)Na4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to four equivalent Na(1) and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded to four equivalent Na(1) and eight equivalent Al(1) atoms to form AlNa4Al8 cuboctahedra that share corners with four equivalent Al(2)Na4Al8 cuboctahedra, corners with eight equivalent Na(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Na4Al8 cuboctahedra, faces with four equivalent Al(2)Na4Al8 cuboctahedra, and faces with six equivalent Na(1)Al12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.041
_cell_length_b   5.041
_cell_length_c   5.041
_cell_angle_alpha   128.561
_cell_angle_beta   128.561
_cell_angle_gamma   75.717
_symmetry_Int_Tables_number   1
_cell_volume   76.199
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.750  0.250  0.500  1.0
  Al  Al2  1  0.250  0.750  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
[/CIF]
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