The structure described by Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the second Ta site, Ta(2) is bonded to six equivalent N(1) atoms to form a mixture of edge and corner-sharing TaN6 octahedra. N(1) is bonded to two equivalent Ta(2) and three equivalent Ta(1) atoms to form a mixture of edge, face, and corner-sharing NTa5 square pyramids. is represented by the CIF card [CIF]
data_Ta5N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.191
_cell_length_c   10.438
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   243.608
_cell_formula_units_Z   2
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  0.676  0.000  0.750  1.0
  Ta  Ta1  1  0.676  0.676  0.250  1.0
  Ta  Ta2  1  0.000  0.324  0.250  1.0
  Ta  Ta3  1  0.000  0.676  0.750  1.0
  Ta  Ta4  1  0.324  0.324  0.750  1.0
  Ta  Ta5  1  0.324  0.000  0.250  1.0
  Ta  Ta6  1  0.333  0.667  0.500  1.0
  Ta  Ta7  1  0.667  0.333  0.000  1.0
  Ta  Ta8  1  0.667  0.333  0.500  1.0
  Ta  Ta9  1  0.333  0.667  0.000  1.0
  N  N10  1  0.341  0.341  0.379  1.0
  N  N11  1  0.659  0.000  0.379  1.0
  N  N12  1  0.000  0.659  0.379  1.0
  N  N13  1  0.000  0.341  0.879  1.0
  N  N14  1  0.659  0.000  0.121  1.0
  N  N15  1  0.659  0.659  0.879  1.0
  N  N16  1  0.341  0.000  0.879  1.0
  N  N17  1  0.659  0.659  0.621  1.0
  N  N18  1  0.000  0.341  0.621  1.0
  N  N19  1  0.000  0.659  0.121  1.0
  N  N20  1  0.341  0.000  0.621  1.0
  N  N21  1  0.341  0.341  0.121  1.0
[/CIF]
.
The structure described by Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the second Ta site, Ta(2) is bonded to six equivalent N(1) atoms to form a mixture of edge and corner-sharing TaN6 octahedra. N(1) is bonded to two equivalent Ta(2) and three equivalent Ta(1) atoms to form a mixture of edge, face, and corner-sharing NTa5 square pyramids. is represented by the CIF card [CIF]
data_Ta5N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.191
_cell_length_c   10.438
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   243.608
_cell_formula_units_Z   2
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  0.676  0.000  0.750  1.0
  Ta  Ta1  1  0.676  0.676  0.250  1.0
  Ta  Ta2  1  0.000  0.324  0.250  1.0
  Ta  Ta3  1  0.000  0.676  0.750  1.0
  Ta  Ta4  1  0.324  0.324  0.750  1.0
  Ta  Ta5  1  0.324  0.000  0.250  1.0
  Ta  Ta6  1  0.333  0.667  0.500  1.0
  Ta  Ta7  1  0.667  0.333  0.000  1.0
  Ta  Ta8  1  0.667  0.333  0.500  1.0
  Ta  Ta9  1  0.333  0.667  0.000  1.0
  N  N10  1  0.341  0.341  0.379  1.0
  N  N11  1  0.659  0.000  0.379  1.0
  N  N12  1  0.000  0.659  0.379  1.0
  N  N13  1  0.000  0.341  0.879  1.0
  N  N14  1  0.659  0.000  0.121  1.0
  N  N15  1  0.659  0.659  0.879  1.0
  N  N16  1  0.341  0.000  0.879  1.0
  N  N17  1  0.659  0.659  0.621  1.0
  N  N18  1  0.000  0.341  0.621  1.0
  N  N19  1  0.000  0.659  0.121  1.0
  N  N20  1  0.341  0.000  0.621  1.0
  N  N21  1  0.341  0.341  0.121  1.0
[/CIF]
.