The compound described by Nb2AlB6 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. Nb(1) is bonded to six equivalent B(1) and six equivalent B(2) atoms to form NbB12 cuboctahedra that share edges with six equivalent Nb(1)B12 cuboctahedra, edges with six equivalent Al(1)B12 cuboctahedra,  a faceface with one Al(1)B12 cuboctahedra, and faces with seven equivalent Nb(1)B12 cuboctahedra. Al(1) is bonded to twelve equivalent B(1) atoms to form AlB12 cuboctahedra that share edges with twelve equivalent Nb(1)B12 cuboctahedra, faces with two equivalent Nb(1)B12 cuboctahedra, and faces with six equivalent Al(1)B12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), three equivalent Al(1), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Nb(1) and three equivalent B(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2AlB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.032
_cell_length_b   3.032
_cell_length_c   10.270
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   81.757
_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
  Nb  Nb0  1  0.000  0.000  0.666  1.0
  Nb  Nb1  1  0.000  0.000  0.334  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.667  0.333  0.843  1.0
  B  B4  1  0.667  0.333  0.500  1.0
  B  B5  1  0.667  0.333  0.157  1.0
  B  B6  1  0.333  0.667  0.843  1.0
  B  B7  1  0.333  0.667  0.500  1.0
  B  B8  1  0.333  0.667  0.157  1.0
[/CIF]
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The compound described by Nb2AlB6 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. Nb(1) is bonded to six equivalent B(1) and six equivalent B(2) atoms to form NbB12 cuboctahedra that share edges with six equivalent Nb(1)B12 cuboctahedra, edges with six equivalent Al(1)B12 cuboctahedra,  a faceface with one Al(1)B12 cuboctahedra, and faces with seven equivalent Nb(1)B12 cuboctahedra. Al(1) is bonded to twelve equivalent B(1) atoms to form AlB12 cuboctahedra that share edges with twelve equivalent Nb(1)B12 cuboctahedra, faces with two equivalent Nb(1)B12 cuboctahedra, and faces with six equivalent Al(1)B12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), three equivalent Al(1), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Nb(1) and three equivalent B(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2AlB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.032
_cell_length_b   3.032
_cell_length_c   10.270
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   81.757
_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
  Nb  Nb0  1  0.000  0.000  0.666  1.0
  Nb  Nb1  1  0.000  0.000  0.334  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.667  0.333  0.843  1.0
  B  B4  1  0.667  0.333  0.500  1.0
  B  B5  1  0.667  0.333  0.157  1.0
  B  B6  1  0.333  0.667  0.843  1.0
  B  B7  1  0.333  0.667  0.500  1.0
  B  B8  1  0.333  0.667  0.157  1.0
[/CIF]
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