The material structure described by CuTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ta(1) is bonded to six equivalent N(1) atoms to form TaN6 octahedra that share corners with six equivalent Cu(1)N6 octahedra, edges with six equivalent Ta(1)N6 octahedra, and edges with six equivalent Cu(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. Cu(1) is bonded to six equivalent N(1) atoms to form CuN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with six equivalent Ta(1)N6 octahedra, and edges with six equivalent Cu(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. N(1) is bonded to three equivalent Ta(1) and three equivalent Cu(1) atoms to form a mixture of edge and corner-sharing NTa3Cu3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.155
_cell_length_b   3.155
_cell_length_c   5.354
_cell_angle_alpha   72.864
_cell_angle_beta   72.864
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   43.397
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  N  N2  1  0.762  0.762  0.715  1.0
  N  N3  1  0.238  0.238  0.285  1.0
[/CIF]
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The material structure described by CuTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ta(1) is bonded to six equivalent N(1) atoms to form TaN6 octahedra that share corners with six equivalent Cu(1)N6 octahedra, edges with six equivalent Ta(1)N6 octahedra, and edges with six equivalent Cu(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. Cu(1) is bonded to six equivalent N(1) atoms to form CuN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with six equivalent Ta(1)N6 octahedra, and edges with six equivalent Cu(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. N(1) is bonded to three equivalent Ta(1) and three equivalent Cu(1) atoms to form a mixture of edge and corner-sharing NTa3Cu3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.155
_cell_length_b   3.155
_cell_length_c   5.354
_cell_angle_alpha   72.864
_cell_angle_beta   72.864
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   43.397
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  N  N2  1  0.762  0.762  0.715  1.0
  N  N3  1  0.238  0.238  0.285  1.0
[/CIF]
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