The compound described by HfTaCN 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 Ta(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TaC3N3 octahedra that share corners with six equivalent Hf(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. C(1) is bonded to three equivalent Hf(1) and three equivalent Ta(1) atoms to form CHf3Ta3 octahedra that share corners with six equivalent N(1)Hf3Ta3 octahedra, edges with six equivalent C(1)Hf3Ta3 octahedra, and edges with six equivalent N(1)Hf3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. N(1) is bonded to three equivalent Hf(1) and three equivalent Ta(1) atoms to form NHf3Ta3 octahedra that share corners with six equivalent C(1)Hf3Ta3 octahedra, edges with six equivalent C(1)Hf3Ta3 octahedra, and edges with six equivalent N(1)Hf3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfTaCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.554
_cell_length_b   5.554
_cell_length_c   5.554
_cell_angle_alpha   33.422
_cell_angle_beta   33.422
_cell_angle_gamma   33.422
_symmetry_Int_Tables_number   1
_cell_volume   46.280
_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  0.747  0.747  0.747  1.0
  Ta  Ta1  1  0.254  0.254  0.254  1.0
  C  C2  1  0.998  0.998  0.998  1.0
  N  N3  1  0.502  0.502  0.502  1.0
[/CIF]
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The compound described by HfTaCN 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 Ta(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TaC3N3 octahedra that share corners with six equivalent Hf(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. C(1) is bonded to three equivalent Hf(1) and three equivalent Ta(1) atoms to form CHf3Ta3 octahedra that share corners with six equivalent N(1)Hf3Ta3 octahedra, edges with six equivalent C(1)Hf3Ta3 octahedra, and edges with six equivalent N(1)Hf3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. N(1) is bonded to three equivalent Hf(1) and three equivalent Ta(1) atoms to form NHf3Ta3 octahedra that share corners with six equivalent C(1)Hf3Ta3 octahedra, edges with six equivalent C(1)Hf3Ta3 octahedra, and edges with six equivalent N(1)Hf3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfTaCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.554
_cell_length_b   5.554
_cell_length_c   5.554
_cell_angle_alpha   33.422
_cell_angle_beta   33.422
_cell_angle_gamma   33.422
_symmetry_Int_Tables_number   1
_cell_volume   46.280
_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  0.747  0.747  0.747  1.0
  Ta  Ta1  1  0.254  0.254  0.254  1.0
  C  C2  1  0.998  0.998  0.998  1.0
  N  N3  1  0.502  0.502  0.502  1.0
[/CIF]
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