The material described by HfN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing HfN6 pentagonal pyramids. N(1) is bonded to six equivalent Hf(1) atoms to form a mixture of corner, edge, and face-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the CIF card [CIF]
data_HfN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.134
_cell_length_b   3.134
_cell_length_c   5.417
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   46.073
_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  0.333  0.667  0.250  1.0
  Hf  Hf1  1  0.667  0.333  0.750  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by HfN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing HfN6 pentagonal pyramids. N(1) is bonded to six equivalent Hf(1) atoms to form a mixture of corner, edge, and face-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the CIF card [CIF]
data_HfN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.134
_cell_length_b   3.134
_cell_length_c   5.417
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   46.073
_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  0.333  0.667  0.250  1.0
  Hf  Hf1  1  0.667  0.333  0.750  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.000  0.000  0.000  1.0
[/CIF]
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