The crystal structure described by TiTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. 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 Ta(1)C3N3 octahedra, edges with six equivalent Ti(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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 Ti(1)C3N3 octahedra, edges with six equivalent Ti(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. C(1) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form CTa3Ti3 octahedra that share corners with six equivalent N(1)Ta3Ti3 octahedra, edges with six equivalent C(1)Ta3Ti3 octahedra, and edges with six equivalent N(1)Ta3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. N(1) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form NTa3Ti3 octahedra that share corners with six equivalent C(1)Ta3Ti3 octahedra, edges with six equivalent C(1)Ta3Ti3 octahedra, and edges with six equivalent N(1)Ta3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. is represented by the CIF file [CIF]
data_TaTiCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.389
_cell_length_b   5.389
_cell_length_c   5.389
_cell_angle_alpha   33.354
_cell_angle_beta   33.354
_cell_angle_gamma   33.354
_symmetry_Int_Tables_number   1
_cell_volume   42.132
_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
  Ta  Ta0  1  0.747  0.747  0.747  1.0
  Ti  Ti1  1  0.254  0.254  0.254  1.0
  C  C2  1  0.998  0.998  0.998  1.0
  N  N3  1  0.501  0.501  0.501  1.0
[/CIF]
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The crystal structure described by TiTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. 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 Ta(1)C3N3 octahedra, edges with six equivalent Ti(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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 Ti(1)C3N3 octahedra, edges with six equivalent Ti(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. C(1) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form CTa3Ti3 octahedra that share corners with six equivalent N(1)Ta3Ti3 octahedra, edges with six equivalent C(1)Ta3Ti3 octahedra, and edges with six equivalent N(1)Ta3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. N(1) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form NTa3Ti3 octahedra that share corners with six equivalent C(1)Ta3Ti3 octahedra, edges with six equivalent C(1)Ta3Ti3 octahedra, and edges with six equivalent N(1)Ta3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. is represented by the CIF file [CIF]
data_TaTiCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.389
_cell_length_b   5.389
_cell_length_c   5.389
_cell_angle_alpha   33.354
_cell_angle_beta   33.354
_cell_angle_gamma   33.354
_symmetry_Int_Tables_number   1
_cell_volume   42.132
_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
  Ta  Ta0  1  0.747  0.747  0.747  1.0
  Ti  Ti1  1  0.254  0.254  0.254  1.0
  C  C2  1  0.998  0.998  0.998  1.0
  N  N3  1  0.501  0.501  0.501  1.0
[/CIF]
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