The crystal structure described by Ta3N is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent Ta(1) and six equivalent Ta(2) atoms to form TaTa12 cuboctahedra that share corners with six equivalent Ta(1)Ta12 cuboctahedra, corners with twelve equivalent N(1)Ta6 octahedra, edges with six equivalent Ta(1)Ta12 cuboctahedra, faces with six equivalent Ta(1)Ta12 cuboctahedra, and faces with two equivalent N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ta site, Ta(2) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) and three equivalent N(1) atoms. N(1) is bonded to six equivalent Ta(2) atoms to form NTa6 octahedra that share corners with twelve equivalent Ta(1)Ta12 cuboctahedra, edges with six equivalent N(1)Ta6 octahedra, and faces with two equivalent Ta(1)Ta12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.032
_cell_length_b   3.032
_cell_length_c   7.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   59.911
_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  0.500  1.0
  Ta  Ta1  1  0.333  0.667  0.174  1.0
  Ta  Ta2  1  0.667  0.333  0.826  1.0
  N  N3  1  0.000  0.000  0.000  1.0
[/CIF]
.
The crystal structure described by Ta3N is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent Ta(1) and six equivalent Ta(2) atoms to form TaTa12 cuboctahedra that share corners with six equivalent Ta(1)Ta12 cuboctahedra, corners with twelve equivalent N(1)Ta6 octahedra, edges with six equivalent Ta(1)Ta12 cuboctahedra, faces with six equivalent Ta(1)Ta12 cuboctahedra, and faces with two equivalent N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ta site, Ta(2) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) and three equivalent N(1) atoms. N(1) is bonded to six equivalent Ta(2) atoms to form NTa6 octahedra that share corners with twelve equivalent Ta(1)Ta12 cuboctahedra, edges with six equivalent N(1)Ta6 octahedra, and faces with two equivalent Ta(1)Ta12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.032
_cell_length_b   3.032
_cell_length_c   7.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   59.911
_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  0.500  1.0
  Ta  Ta1  1  0.333  0.667  0.174  1.0
  Ta  Ta2  1  0.667  0.333  0.826  1.0
  N  N3  1  0.000  0.000  0.000  1.0
[/CIF]
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