The crystal structure described by Hf4N3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of edge and corner-sharing HfN5 square pyramids. In the second Hf site, Hf(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Hf(1) and four equivalent Hf(2) atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(1) is bonded to two equivalent Hf(2) and four equivalent Hf(1) atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Hf4N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.363
_cell_length_b   8.438
_cell_length_c   5.542
_cell_angle_alpha   29.172
_cell_angle_beta   54.965
_cell_angle_gamma   41.059
_symmetry_Int_Tables_number   1
_cell_volume   91.899
_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  0.990  0.000  0.020  1.0
  Hf  Hf1  1  0.250  0.500  0.000  1.0
  Hf  Hf2  1  0.750  0.500  0.000  1.0
  Hf  Hf3  1  0.510  1.000  0.980  1.0
  N  N4  1  0.000  0.500  0.500  1.0
  N  N5  1  0.500  0.500  0.500  1.0
  N  N6  1  0.750  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Hf4N3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of edge and corner-sharing HfN5 square pyramids. In the second Hf site, Hf(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Hf(1) and four equivalent Hf(2) atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(1) is bonded to two equivalent Hf(2) and four equivalent Hf(1) atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Hf4N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.363
_cell_length_b   8.438
_cell_length_c   5.542
_cell_angle_alpha   29.172
_cell_angle_beta   54.965
_cell_angle_gamma   41.059
_symmetry_Int_Tables_number   1
_cell_volume   91.899
_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  0.990  0.000  0.020  1.0
  Hf  Hf1  1  0.250  0.500  0.000  1.0
  Hf  Hf2  1  0.750  0.500  0.000  1.0
  Hf  Hf3  1  0.510  1.000  0.980  1.0
  N  N4  1  0.000  0.500  0.500  1.0
  N  N5  1  0.500  0.500  0.500  1.0
  N  N6  1  0.750  0.000  0.500  1.0
[/CIF]
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