The compound described by Hf3Mo8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to one Hf(3), three equivalent Hf(2), three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to three equivalent Hf(1), three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(1), and one Al(1) atom. In the third Hf site, Hf(3) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(2), and three equivalent Al(1) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Hf(1), one Hf(3), two equivalent Hf(2), one Mo(3), one Mo(4), four equivalent Mo(1), and two equivalent Al(1) atoms to form MoHf4Al2Mo6 cuboctahedra that share corners with two equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, corners with two equivalent Mo(4)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, corners with ten equivalent Mo(2)Hf5AlMo6 cuboctahedra, edges with two equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, edges with four equivalent Mo(2)Hf5AlMo6 cuboctahedra, faces with three equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, faces with three equivalent Mo(4)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(2)Hf5AlMo6 cuboctahedra, and faces with eight equivalent Mo(1)Hf4Al2Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to one Hf(2), two equivalent Hf(1), two equivalent Hf(3), one Mo(3), one Mo(4), four equivalent Mo(2), and one Al(1) atom to form MoHf5AlMo6 cuboctahedra that share corners with two equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, corners with two equivalent Mo(4)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(2)Hf5AlMo6 cuboctahedra, corners with ten equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, edges with two equivalent Mo(2)Hf5AlMo6 cuboctahedra, edges with four equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, faces with three equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, faces with three equivalent Mo(4)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, and faces with eight equivalent Mo(2)Hf5AlMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to three equivalent Hf(3), three equivalent Mo(1), three equivalent Mo(2), and three equivalent Al(1) atoms to form MoHf3Al3Mo6 cuboctahedra that share corners with six equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, corners with six equivalent Mo(2)Hf5AlMo6 cuboctahedra, corners with six equivalent Mo(4)Hf6Mo6 cuboctahedra, edges with six equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, faces with nine equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Hf5AlMo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mo(1), and three equivalent Mo(2) atoms to form MoHf6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, corners with six equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, corners with six equivalent Mo(2)Hf5AlMo6 cuboctahedra, edges with six equivalent Mo(4)Hf6Mo6 cuboctahedra, faces with nine equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Hf5AlMo6 cuboctahedra. Al(1) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(3), three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3AlMo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.229
_cell_length_b   9.229
_cell_length_c   9.229
_cell_angle_alpha   33.577
_cell_angle_beta   33.577
_cell_angle_gamma   33.577
_symmetry_Int_Tables_number   1
_cell_volume   214.203
_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  0.375  0.375  0.375  1.0
  Hf  Hf1  1  0.999  0.999  0.999  1.0
  Hf  Hf2  1  0.501  0.501  0.501  1.0
  Al  Al3  1  0.875  0.875  0.875  1.0
  Mo  Mo4  1  0.437  0.936  0.437  1.0
  Mo  Mo5  1  0.938  0.440  0.938  1.0
  Mo  Mo6  1  0.437  0.437  0.936  1.0
  Mo  Mo7  1  0.938  0.938  0.440  1.0
  Mo  Mo8  1  0.187  0.187  0.187  1.0
  Mo  Mo9  1  0.688  0.688  0.688  1.0
  Mo  Mo10  1  0.936  0.437  0.437  1.0
  Mo  Mo11  1  0.440  0.938  0.938  1.0
[/CIF]
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The compound described by Hf3Mo8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to one Hf(3), three equivalent Hf(2), three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to three equivalent Hf(1), three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(1), and one Al(1) atom. In the third Hf site, Hf(3) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(2), and three equivalent Al(1) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Hf(1), one Hf(3), two equivalent Hf(2), one Mo(3), one Mo(4), four equivalent Mo(1), and two equivalent Al(1) atoms to form MoHf4Al2Mo6 cuboctahedra that share corners with two equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, corners with two equivalent Mo(4)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, corners with ten equivalent Mo(2)Hf5AlMo6 cuboctahedra, edges with two equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, edges with four equivalent Mo(2)Hf5AlMo6 cuboctahedra, faces with three equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, faces with three equivalent Mo(4)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(2)Hf5AlMo6 cuboctahedra, and faces with eight equivalent Mo(1)Hf4Al2Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to one Hf(2), two equivalent Hf(1), two equivalent Hf(3), one Mo(3), one Mo(4), four equivalent Mo(2), and one Al(1) atom to form MoHf5AlMo6 cuboctahedra that share corners with two equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, corners with two equivalent Mo(4)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(2)Hf5AlMo6 cuboctahedra, corners with ten equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, edges with two equivalent Mo(2)Hf5AlMo6 cuboctahedra, edges with four equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, faces with three equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, faces with three equivalent Mo(4)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, and faces with eight equivalent Mo(2)Hf5AlMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to three equivalent Hf(3), three equivalent Mo(1), three equivalent Mo(2), and three equivalent Al(1) atoms to form MoHf3Al3Mo6 cuboctahedra that share corners with six equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, corners with six equivalent Mo(2)Hf5AlMo6 cuboctahedra, corners with six equivalent Mo(4)Hf6Mo6 cuboctahedra, edges with six equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, faces with nine equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Hf5AlMo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mo(1), and three equivalent Mo(2) atoms to form MoHf6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf3Al3Mo6 cuboctahedra, corners with six equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, corners with six equivalent Mo(2)Hf5AlMo6 cuboctahedra, edges with six equivalent Mo(4)Hf6Mo6 cuboctahedra, faces with nine equivalent Mo(1)Hf4Al2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Hf5AlMo6 cuboctahedra. Al(1) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(3), three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3AlMo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.229
_cell_length_b   9.229
_cell_length_c   9.229
_cell_angle_alpha   33.577
_cell_angle_beta   33.577
_cell_angle_gamma   33.577
_symmetry_Int_Tables_number   1
_cell_volume   214.203
_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  0.375  0.375  0.375  1.0
  Hf  Hf1  1  0.999  0.999  0.999  1.0
  Hf  Hf2  1  0.501  0.501  0.501  1.0
  Al  Al3  1  0.875  0.875  0.875  1.0
  Mo  Mo4  1  0.437  0.936  0.437  1.0
  Mo  Mo5  1  0.938  0.440  0.938  1.0
  Mo  Mo6  1  0.437  0.437  0.936  1.0
  Mo  Mo7  1  0.938  0.938  0.440  1.0
  Mo  Mo8  1  0.187  0.187  0.187  1.0
  Mo  Mo9  1  0.688  0.688  0.688  1.0
  Mo  Mo10  1  0.936  0.437  0.437  1.0
  Mo  Mo11  1  0.440  0.938  0.938  1.0
[/CIF]
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