The compound described by TiHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form HfC3N3 octahedra that share corners with six equivalent Ti(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Ti(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with six equivalent Hf(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. C(1) is bonded to three equivalent Hf(1) and three equivalent Ti(1) atoms to form CHf3Ti3 octahedra that share corners with six equivalent N(1)Hf3Ti3 octahedra, edges with six equivalent C(1)Hf3Ti3 octahedra, and edges with six equivalent N(1)Hf3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. N(1) is bonded to three equivalent Hf(1) and three equivalent Ti(1) atoms to form NHf3Ti3 octahedra that share corners with six equivalent C(1)Hf3Ti3 octahedra, edges with six equivalent C(1)Hf3Ti3 octahedra, and edges with six equivalent N(1)Hf3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_HfTiCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.446
_cell_length_b   5.446
_cell_length_c   5.446
_cell_angle_alpha   33.681
_cell_angle_beta   33.681
_cell_angle_gamma   33.681
_symmetry_Int_Tables_number   1
_cell_volume   44.260
_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
  Ti  Ti1  1  0.498  0.498  0.498  1.0
  C  C2  1  0.754  0.754  0.754  1.0
  N  N3  1  0.247  0.247  0.247  1.0
[/CIF]
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The compound described by TiHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form HfC3N3 octahedra that share corners with six equivalent Ti(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Ti(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with six equivalent Hf(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. C(1) is bonded to three equivalent Hf(1) and three equivalent Ti(1) atoms to form CHf3Ti3 octahedra that share corners with six equivalent N(1)Hf3Ti3 octahedra, edges with six equivalent C(1)Hf3Ti3 octahedra, and edges with six equivalent N(1)Hf3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. N(1) is bonded to three equivalent Hf(1) and three equivalent Ti(1) atoms to form NHf3Ti3 octahedra that share corners with six equivalent C(1)Hf3Ti3 octahedra, edges with six equivalent C(1)Hf3Ti3 octahedra, and edges with six equivalent N(1)Hf3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_HfTiCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.446
_cell_length_b   5.446
_cell_length_c   5.446
_cell_angle_alpha   33.681
_cell_angle_beta   33.681
_cell_angle_gamma   33.681
_symmetry_Int_Tables_number   1
_cell_volume   44.260
_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
  Ti  Ti1  1  0.498  0.498  0.498  1.0
  C  C2  1  0.754  0.754  0.754  1.0
  N  N3  1  0.247  0.247  0.247  1.0
[/CIF]
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