The compound described by Nb2IrAl3 crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 16-coordinate geometry to four equivalent Nb(1), three equivalent Ir(1), and nine equivalent Al(1) atoms. Ir(1) is bonded to six equivalent Nb(1) and six equivalent Al(1) atoms to form a mixture of distorted face and edge-sharing IrNb6Al6 cuboctahedra. Al(1) is bonded in a distorted water-like geometry to six equivalent Nb(1) and two equivalent Ir(1) atoms. is represented by the CIF file [CIF]
data_Nb2Al3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.187
_cell_length_b   5.187
_cell_length_c   7.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   186.147
_cell_formula_units_Z   2
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  0.333  0.667  0.427  1.0
  Nb  Nb1  1  0.667  0.333  0.573  1.0
  Nb  Nb2  1  0.667  0.333  0.927  1.0
  Nb  Nb3  1  0.333  0.667  0.073  1.0
  Al  Al4  1  0.831  0.169  0.250  1.0
  Al  Al5  1  0.831  0.662  0.250  1.0
  Al  Al6  1  0.338  0.169  0.250  1.0
  Al  Al7  1  0.169  0.831  0.750  1.0
  Al  Al8  1  0.169  0.338  0.750  1.0
  Al  Al9  1  0.662  0.831  0.750  1.0
  Ir  Ir10  1  0.000  0.000  0.500  1.0
  Ir  Ir11  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Nb2IrAl3 crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 16-coordinate geometry to four equivalent Nb(1), three equivalent Ir(1), and nine equivalent Al(1) atoms. Ir(1) is bonded to six equivalent Nb(1) and six equivalent Al(1) atoms to form a mixture of distorted face and edge-sharing IrNb6Al6 cuboctahedra. Al(1) is bonded in a distorted water-like geometry to six equivalent Nb(1) and two equivalent Ir(1) atoms. is represented by the CIF file [CIF]
data_Nb2Al3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.187
_cell_length_b   5.187
_cell_length_c   7.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   186.147
_cell_formula_units_Z   2
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  0.333  0.667  0.427  1.0
  Nb  Nb1  1  0.667  0.333  0.573  1.0
  Nb  Nb2  1  0.667  0.333  0.927  1.0
  Nb  Nb3  1  0.333  0.667  0.073  1.0
  Al  Al4  1  0.831  0.169  0.250  1.0
  Al  Al5  1  0.831  0.662  0.250  1.0
  Al  Al6  1  0.338  0.169  0.250  1.0
  Al  Al7  1  0.169  0.831  0.750  1.0
  Al  Al8  1  0.169  0.338  0.750  1.0
  Al  Al9  1  0.662  0.831  0.750  1.0
  Ir  Ir10  1  0.000  0.000  0.500  1.0
  Ir  Ir11  1  0.000  0.000  0.000  1.0
[/CIF]
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