The structure described by HfFeN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to six equivalent N(1) atoms to form distorted HfN6 pentagonal pyramids that share corners with six equivalent Fe(1)N6 octahedra, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Hf(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 8°. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Hf(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Hf(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Hf(1) and three equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing NHf3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF card [CIF]
data_HfFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.102
_cell_length_b   3.102
_cell_length_c   9.338
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   77.826
_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  0.667  0.333  0.250  1.0
  Hf  Hf1  1  0.333  0.667  0.750  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.667  0.333  0.893  1.0
  N  N5  1  0.333  0.667  0.107  1.0
  N  N6  1  0.333  0.667  0.393  1.0
  N  N7  1  0.667  0.333  0.607  1.0
[/CIF]
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The structure described by HfFeN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to six equivalent N(1) atoms to form distorted HfN6 pentagonal pyramids that share corners with six equivalent Fe(1)N6 octahedra, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Hf(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 8°. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Hf(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Hf(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Hf(1) and three equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing NHf3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF card [CIF]
data_HfFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.102
_cell_length_b   3.102
_cell_length_c   9.338
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   77.826
_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  0.667  0.333  0.250  1.0
  Hf  Hf1  1  0.333  0.667  0.750  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.667  0.333  0.893  1.0
  N  N5  1  0.333  0.667  0.107  1.0
  N  N6  1  0.333  0.667  0.393  1.0
  N  N7  1  0.667  0.333  0.607  1.0
[/CIF]
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