The material described by Hf3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(4), and three equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(4) atoms. In the third Hf site, Hf(3) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(3), and one Si(1) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Mo(3), three equivalent Mo(4), and three equivalent Si(1) atoms to form MoHf3Si3Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, corners with six equivalent Mo(4)Hf5SiMo6 cuboctahedra, edges with six equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, faces with two equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with nine equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Hf5SiMo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to three equivalent Hf(2), three equivalent Hf(3), three equivalent Mo(3), and three equivalent Mo(4) atoms to form MoHf6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, corners with six equivalent Mo(4)Hf5SiMo6 cuboctahedra, edges with six equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with two equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, faces with nine equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Hf5SiMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to one Hf(1), one Hf(2), two equivalent Hf(3), one Mo(1), one Mo(2), four equivalent Mo(3), and two equivalent Si(1) atoms to form MoHf4Si2Mo6 cuboctahedra that share corners with two equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, corners with two equivalent Mo(2)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, corners with ten equivalent Mo(4)Hf5SiMo6 cuboctahedra, edges with two equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, edges with four equivalent Mo(4)Hf5SiMo6 cuboctahedra, faces with three equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, faces with three equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(4)Hf5SiMo6 cuboctahedra, and faces with eight equivalent Mo(3)Hf4Si2Mo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to one Hf(3), two equivalent Hf(1), two equivalent Hf(2), one Mo(1), one Mo(2), four equivalent Mo(4), and one Si(1) atom to form MoHf5SiMo6 cuboctahedra that share corners with two equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, corners with two equivalent Mo(2)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(4)Hf5SiMo6 cuboctahedra, corners with ten equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, edges with two equivalent Mo(4)Hf5SiMo6 cuboctahedra, edges with four equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, faces with three equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, faces with three equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, and faces with eight equivalent Mo(4)Hf5SiMo6 cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Hf(3), three equivalent Hf(1), three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3SiMo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.344
_cell_length_b   5.344
_cell_length_c   8.556
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   211.589
_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  0.000  0.000  0.442  1.0
  Hf  Hf1  1  0.000  0.000  0.062  1.0
  Hf  Hf2  1  0.667  0.333  0.938  1.0
  Si  Si3  1  0.667  0.333  0.565  1.0
  Mo  Mo4  1  0.333  0.667  0.499  1.0
  Mo  Mo5  1  0.333  0.667  0.998  1.0
  Mo  Mo6  1  0.162  0.838  0.746  1.0
  Mo  Mo7  1  0.675  0.838  0.746  1.0
  Mo  Mo8  1  0.162  0.325  0.746  1.0
  Mo  Mo9  1  0.504  0.496  0.253  1.0
  Mo  Mo10  1  0.992  0.496  0.253  1.0
  Mo  Mo11  1  0.504  0.008  0.253  1.0
[/CIF]
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The material described by Hf3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(4), and three equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(4) atoms. In the third Hf site, Hf(3) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(3), and one Si(1) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Mo(3), three equivalent Mo(4), and three equivalent Si(1) atoms to form MoHf3Si3Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, corners with six equivalent Mo(4)Hf5SiMo6 cuboctahedra, edges with six equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, faces with two equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with nine equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Hf5SiMo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to three equivalent Hf(2), three equivalent Hf(3), three equivalent Mo(3), and three equivalent Mo(4) atoms to form MoHf6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, corners with six equivalent Mo(4)Hf5SiMo6 cuboctahedra, edges with six equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with two equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, faces with nine equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Hf5SiMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to one Hf(1), one Hf(2), two equivalent Hf(3), one Mo(1), one Mo(2), four equivalent Mo(3), and two equivalent Si(1) atoms to form MoHf4Si2Mo6 cuboctahedra that share corners with two equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, corners with two equivalent Mo(2)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, corners with ten equivalent Mo(4)Hf5SiMo6 cuboctahedra, edges with two equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, edges with four equivalent Mo(4)Hf5SiMo6 cuboctahedra, faces with three equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, faces with three equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(4)Hf5SiMo6 cuboctahedra, and faces with eight equivalent Mo(3)Hf4Si2Mo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to one Hf(3), two equivalent Hf(1), two equivalent Hf(2), one Mo(1), one Mo(2), four equivalent Mo(4), and one Si(1) atom to form MoHf5SiMo6 cuboctahedra that share corners with two equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, corners with two equivalent Mo(2)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(4)Hf5SiMo6 cuboctahedra, corners with ten equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, edges with two equivalent Mo(4)Hf5SiMo6 cuboctahedra, edges with four equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, faces with three equivalent Mo(1)Hf3Si3Mo6 cuboctahedra, faces with three equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(3)Hf4Si2Mo6 cuboctahedra, and faces with eight equivalent Mo(4)Hf5SiMo6 cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Hf(3), three equivalent Hf(1), three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3SiMo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.344
_cell_length_b   5.344
_cell_length_c   8.556
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   211.589
_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  0.000  0.000  0.442  1.0
  Hf  Hf1  1  0.000  0.000  0.062  1.0
  Hf  Hf2  1  0.667  0.333  0.938  1.0
  Si  Si3  1  0.667  0.333  0.565  1.0
  Mo  Mo4  1  0.333  0.667  0.499  1.0
  Mo  Mo5  1  0.333  0.667  0.998  1.0
  Mo  Mo6  1  0.162  0.838  0.746  1.0
  Mo  Mo7  1  0.675  0.838  0.746  1.0
  Mo  Mo8  1  0.162  0.325  0.746  1.0
  Mo  Mo9  1  0.504  0.496  0.253  1.0
  Mo  Mo10  1  0.992  0.496  0.253  1.0
  Mo  Mo11  1  0.504  0.008  0.253  1.0
[/CIF]
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