The compound described by Hf5Si3N crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent N(1) atoms. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Hf(2) and five equivalent Hf(1) atoms. N(1) is bonded to six equivalent Hf(1) atoms to form face-sharing NHf6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf5Si3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.787
_cell_length_b   7.787
_cell_length_c   5.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   289.820
_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  0.235  0.000  0.250  1.0
  Hf  Hf1  1  0.765  0.000  0.750  1.0
  Hf  Hf2  1  0.000  0.235  0.250  1.0
  Hf  Hf3  1  0.000  0.765  0.750  1.0
  Hf  Hf4  1  0.765  0.765  0.250  1.0
  Hf  Hf5  1  0.235  0.235  0.750  1.0
  Hf  Hf6  1  0.333  0.667  0.000  1.0
  Hf  Hf7  1  0.667  0.333  0.000  1.0
  Hf  Hf8  1  0.667  0.333  0.500  1.0
  Hf  Hf9  1  0.333  0.667  0.500  1.0
  Si  Si10  1  0.595  0.000  0.250  1.0
  Si  Si11  1  0.405  0.000  0.750  1.0
  Si  Si12  1  0.000  0.595  0.250  1.0
  Si  Si13  1  0.000  0.405  0.750  1.0
  Si  Si14  1  0.405  0.405  0.250  1.0
  Si  Si15  1  0.595  0.595  0.750  1.0
  N  N16  1  0.000  0.000  0.000  1.0
  N  N17  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Hf5Si3N crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent N(1) atoms. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Hf(2) and five equivalent Hf(1) atoms. N(1) is bonded to six equivalent Hf(1) atoms to form face-sharing NHf6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf5Si3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.787
_cell_length_b   7.787
_cell_length_c   5.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   289.820
_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  0.235  0.000  0.250  1.0
  Hf  Hf1  1  0.765  0.000  0.750  1.0
  Hf  Hf2  1  0.000  0.235  0.250  1.0
  Hf  Hf3  1  0.000  0.765  0.750  1.0
  Hf  Hf4  1  0.765  0.765  0.250  1.0
  Hf  Hf5  1  0.235  0.235  0.750  1.0
  Hf  Hf6  1  0.333  0.667  0.000  1.0
  Hf  Hf7  1  0.667  0.333  0.000  1.0
  Hf  Hf8  1  0.667  0.333  0.500  1.0
  Hf  Hf9  1  0.333  0.667  0.500  1.0
  Si  Si10  1  0.595  0.000  0.250  1.0
  Si  Si11  1  0.405  0.000  0.750  1.0
  Si  Si12  1  0.000  0.595  0.250  1.0
  Si  Si13  1  0.000  0.405  0.750  1.0
  Si  Si14  1  0.405  0.405  0.250  1.0
  Si  Si15  1  0.595  0.595  0.750  1.0
  N  N16  1  0.000  0.000  0.000  1.0
  N  N17  1  0.000  0.000  0.500  1.0
[/CIF]
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