The compound described by HfNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Hf(1) is bonded to six equivalent N(1) atoms to form HfN6 octahedra that share corners with six equivalent Nb(1)N6 octahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with six equivalent Nb(1)N6 octahedra. The corner-sharing octahedral tilt angles are 3°. Nb(1) is bonded to six equivalent N(1) atoms to form NbN6 octahedra that share corners with six equivalent Hf(1)N6 octahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with six equivalent Nb(1)N6 octahedra. The corner-sharing octahedral tilt angles are 3°. N(1) is bonded to three equivalent Hf(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NHf3Nb3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfNbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.520
_cell_length_b   5.520
_cell_length_c   5.520
_cell_angle_alpha   33.470
_cell_angle_beta   33.470
_cell_angle_gamma   33.470
_symmetry_Int_Tables_number   1
_cell_volume   45.560
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.254  0.254  0.254  1.0
  N  N3  1  0.746  0.746  0.746  1.0
[/CIF]
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The compound described by HfNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Hf(1) is bonded to six equivalent N(1) atoms to form HfN6 octahedra that share corners with six equivalent Nb(1)N6 octahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with six equivalent Nb(1)N6 octahedra. The corner-sharing octahedral tilt angles are 3°. Nb(1) is bonded to six equivalent N(1) atoms to form NbN6 octahedra that share corners with six equivalent Hf(1)N6 octahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with six equivalent Nb(1)N6 octahedra. The corner-sharing octahedral tilt angles are 3°. N(1) is bonded to three equivalent Hf(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NHf3Nb3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfNbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.520
_cell_length_b   5.520
_cell_length_c   5.520
_cell_angle_alpha   33.470
_cell_angle_beta   33.470
_cell_angle_gamma   33.470
_symmetry_Int_Tables_number   1
_cell_volume   45.560
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.254  0.254  0.254  1.0
  N  N3  1  0.746  0.746  0.746  1.0
[/CIF]
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