The compound described by Hf10(AlSi)3 crystallizes in the hexagonal P-62m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to three equivalent Al(1) and three equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to three equivalent Al(1) and two equivalent Si(1) atoms. In the third Hf site, Hf(3) is bonded in a 5-coordinate geometry to two equivalent Al(1) and three equivalent Si(1) atoms. Al(1) is bonded in a 9-coordinate geometry to two equivalent Hf(3), three equivalent Hf(2), and four equivalent Hf(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), three equivalent Hf(3), and four equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf10(AlSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.994
_cell_length_b   7.994
_cell_length_c   5.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   309.902
_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
  Hf  Hf0  1  0.333  0.667  0.752  1.0
  Hf  Hf1  1  0.667  0.333  0.752  1.0
  Hf  Hf2  1  0.667  0.333  0.248  1.0
  Hf  Hf3  1  0.333  0.667  0.248  1.0
  Hf  Hf4  1  0.754  0.000  0.500  1.0
  Hf  Hf5  1  0.000  0.754  0.500  1.0
  Hf  Hf6  1  0.246  0.246  0.500  1.0
  Hf  Hf7  1  0.246  0.000  0.000  1.0
  Hf  Hf8  1  0.000  0.246  0.000  1.0
  Hf  Hf9  1  0.754  0.754  0.000  1.0
  Al  Al10  1  0.392  0.000  0.500  1.0
  Al  Al11  1  0.000  0.392  0.500  1.0
  Al  Al12  1  0.608  0.608  0.500  1.0
  Si  Si13  1  0.610  0.000  0.000  1.0
  Si  Si14  1  0.000  0.610  0.000  1.0
  Si  Si15  1  0.390  0.390  0.000  1.0
[/CIF]
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The compound described by Hf10(AlSi)3 crystallizes in the hexagonal P-62m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to three equivalent Al(1) and three equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to three equivalent Al(1) and two equivalent Si(1) atoms. In the third Hf site, Hf(3) is bonded in a 5-coordinate geometry to two equivalent Al(1) and three equivalent Si(1) atoms. Al(1) is bonded in a 9-coordinate geometry to two equivalent Hf(3), three equivalent Hf(2), and four equivalent Hf(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), three equivalent Hf(3), and four equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf10(AlSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.994
_cell_length_b   7.994
_cell_length_c   5.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   309.902
_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
  Hf  Hf0  1  0.333  0.667  0.752  1.0
  Hf  Hf1  1  0.667  0.333  0.752  1.0
  Hf  Hf2  1  0.667  0.333  0.248  1.0
  Hf  Hf3  1  0.333  0.667  0.248  1.0
  Hf  Hf4  1  0.754  0.000  0.500  1.0
  Hf  Hf5  1  0.000  0.754  0.500  1.0
  Hf  Hf6  1  0.246  0.246  0.500  1.0
  Hf  Hf7  1  0.246  0.000  0.000  1.0
  Hf  Hf8  1  0.000  0.246  0.000  1.0
  Hf  Hf9  1  0.754  0.754  0.000  1.0
  Al  Al10  1  0.392  0.000  0.500  1.0
  Al  Al11  1  0.000  0.392  0.500  1.0
  Al  Al12  1  0.608  0.608  0.500  1.0
  Si  Si13  1  0.610  0.000  0.000  1.0
  Si  Si14  1  0.000  0.610  0.000  1.0
  Si  Si15  1  0.390  0.390  0.000  1.0
[/CIF]
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