The compound described by Hf10Mo3Si crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Si(1) atom. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one Si(1) atom. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to six equivalent Mo(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), and six equivalent Hf(1) atoms. Si(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf10SiMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.698
_cell_length_b   8.698
_cell_length_c   8.748
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   573.140
_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
  Hf  Hf0  1  0.200  0.800  0.455  1.0
  Hf  Hf1  1  0.200  0.400  0.455  1.0
  Hf  Hf2  1  0.600  0.800  0.455  1.0
  Hf  Hf3  1  0.800  0.200  0.545  1.0
  Hf  Hf4  1  0.800  0.600  0.545  1.0
  Hf  Hf5  1  0.400  0.200  0.545  1.0
  Hf  Hf6  1  0.800  0.200  0.955  1.0
  Hf  Hf7  1  0.800  0.600  0.955  1.0
  Hf  Hf8  1  0.400  0.200  0.955  1.0
  Hf  Hf9  1  0.200  0.800  0.045  1.0
  Hf  Hf10  1  0.200  0.400  0.045  1.0
  Hf  Hf11  1  0.600  0.800  0.045  1.0
  Hf  Hf12  1  0.538  0.462  0.250  1.0
  Hf  Hf13  1  0.538  0.076  0.250  1.0
  Hf  Hf14  1  0.924  0.462  0.250  1.0
  Hf  Hf15  1  0.462  0.538  0.750  1.0
  Hf  Hf16  1  0.462  0.924  0.750  1.0
  Hf  Hf17  1  0.076  0.538  0.750  1.0
  Hf  Hf18  1  0.000  0.000  0.500  1.0
  Hf  Hf19  1  0.000  0.000  0.000  1.0
  Si  Si20  1  0.333  0.667  0.250  1.0
  Si  Si21  1  0.667  0.333  0.750  1.0
  Mo  Mo22  1  0.884  0.116  0.250  1.0
  Mo  Mo23  1  0.884  0.769  0.250  1.0
  Mo  Mo24  1  0.231  0.116  0.250  1.0
  Mo  Mo25  1  0.116  0.884  0.750  1.0
  Mo  Mo26  1  0.116  0.231  0.750  1.0
  Mo  Mo27  1  0.769  0.884  0.750  1.0
[/CIF]
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The compound described by Hf10Mo3Si crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Si(1) atom. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one Si(1) atom. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to six equivalent Mo(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), and six equivalent Hf(1) atoms. Si(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf10SiMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.698
_cell_length_b   8.698
_cell_length_c   8.748
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   573.140
_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
  Hf  Hf0  1  0.200  0.800  0.455  1.0
  Hf  Hf1  1  0.200  0.400  0.455  1.0
  Hf  Hf2  1  0.600  0.800  0.455  1.0
  Hf  Hf3  1  0.800  0.200  0.545  1.0
  Hf  Hf4  1  0.800  0.600  0.545  1.0
  Hf  Hf5  1  0.400  0.200  0.545  1.0
  Hf  Hf6  1  0.800  0.200  0.955  1.0
  Hf  Hf7  1  0.800  0.600  0.955  1.0
  Hf  Hf8  1  0.400  0.200  0.955  1.0
  Hf  Hf9  1  0.200  0.800  0.045  1.0
  Hf  Hf10  1  0.200  0.400  0.045  1.0
  Hf  Hf11  1  0.600  0.800  0.045  1.0
  Hf  Hf12  1  0.538  0.462  0.250  1.0
  Hf  Hf13  1  0.538  0.076  0.250  1.0
  Hf  Hf14  1  0.924  0.462  0.250  1.0
  Hf  Hf15  1  0.462  0.538  0.750  1.0
  Hf  Hf16  1  0.462  0.924  0.750  1.0
  Hf  Hf17  1  0.076  0.538  0.750  1.0
  Hf  Hf18  1  0.000  0.000  0.500  1.0
  Hf  Hf19  1  0.000  0.000  0.000  1.0
  Si  Si20  1  0.333  0.667  0.250  1.0
  Si  Si21  1  0.667  0.333  0.750  1.0
  Mo  Mo22  1  0.884  0.116  0.250  1.0
  Mo  Mo23  1  0.884  0.769  0.250  1.0
  Mo  Mo24  1  0.231  0.116  0.250  1.0
  Mo  Mo25  1  0.116  0.884  0.750  1.0
  Mo  Mo26  1  0.116  0.231  0.750  1.0
  Mo  Mo27  1  0.769  0.884  0.750  1.0
[/CIF]
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