The crystal structure described by Hf3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.663
_cell_length_b   6.990
_cell_length_c   6.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.981
_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  0.500  0.673  0.827  1.0
  Hf  Hf1  1  0.500  0.827  0.327  1.0
  Hf  Hf2  1  0.500  0.327  0.173  1.0
  Hf  Hf3  1  0.500  0.173  0.673  1.0
  Hf  Hf4  1  0.000  0.500  0.500  1.0
  Hf  Hf5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.000  0.624  0.124  1.0
  Si  Si7  1  0.000  0.876  0.624  1.0
  Si  Si8  1  0.000  0.124  0.376  1.0
  Si  Si9  1  0.000  0.376  0.876  1.0
[/CIF]
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The crystal structure described by Hf3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.663
_cell_length_b   6.990
_cell_length_c   6.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.981
_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  0.500  0.673  0.827  1.0
  Hf  Hf1  1  0.500  0.827  0.327  1.0
  Hf  Hf2  1  0.500  0.327  0.173  1.0
  Hf  Hf3  1  0.500  0.173  0.673  1.0
  Hf  Hf4  1  0.000  0.500  0.500  1.0
  Hf  Hf5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.000  0.624  0.124  1.0
  Si  Si7  1  0.000  0.876  0.624  1.0
  Si  Si8  1  0.000  0.124  0.376  1.0
  Si  Si9  1  0.000  0.376  0.876  1.0
[/CIF]
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