The material structure described by Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent C(1) and four equivalent N(1) atoms to form TaC2N4 octahedra that share corners with six equivalent Ta(1)C2N4 octahedra, edges with four equivalent Ta(1)C2N4 octahedra, and edges with eight equivalent Ta(2)C4N2 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded to four equivalent C(1) and two equivalent N(1) atoms to form TaC4N2 octahedra that share corners with six equivalent Ta(2)C4N2 octahedra, edges with four equivalent Ta(2)C4N2 octahedra, and edges with eight equivalent Ta(1)C2N4 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form CTa6 octahedra that share corners with six equivalent C(1)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, and edges with eight equivalent N(1)Ta6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form NTa6 octahedra that share corners with six equivalent N(1)Ta6 octahedra, edges with four equivalent N(1)Ta6 octahedra, and edges with eight equivalent C(1)Ta6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ta2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.147
_cell_length_b   3.147
_cell_length_c   4.458
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   44.141
_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  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.500  0.500  0.500  1.0
  C  C2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent C(1) and four equivalent N(1) atoms to form TaC2N4 octahedra that share corners with six equivalent Ta(1)C2N4 octahedra, edges with four equivalent Ta(1)C2N4 octahedra, and edges with eight equivalent Ta(2)C4N2 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded to four equivalent C(1) and two equivalent N(1) atoms to form TaC4N2 octahedra that share corners with six equivalent Ta(2)C4N2 octahedra, edges with four equivalent Ta(2)C4N2 octahedra, and edges with eight equivalent Ta(1)C2N4 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form CTa6 octahedra that share corners with six equivalent C(1)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, and edges with eight equivalent N(1)Ta6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form NTa6 octahedra that share corners with six equivalent N(1)Ta6 octahedra, edges with four equivalent N(1)Ta6 octahedra, and edges with eight equivalent C(1)Ta6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ta2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.147
_cell_length_b   3.147
_cell_length_c   4.458
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   44.141
_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  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.500  0.500  0.500  1.0
  C  C2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
[/CIF]
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