The material structure described by TaWN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to one W(1), one N(5), one N(6), and two equivalent N(4) atoms. In the second Ta site, Ta(2) is bonded to one N(1), one N(2), one N(3), and two equivalent N(6) atoms to form distorted TaN5 square pyramids that share corners with two equivalent W(2)N6 octahedra,  an edgeedge with one W(2)N6 octahedra, and  an edgeedge with one Ta(2)N5 square pyramid. The corner-sharing octahedral tilt angles range from 22-24°. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one Ta(1), one N(1), one N(2), one N(5), and two equivalent N(3) atoms. In the second W site, W(2) is bonded to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms to form distorted WN6 octahedra that share corners with two equivalent Ta(2)N5 square pyramids,  an edgeedge with one W(2)N6 octahedra, and  an edgeedge with one Ta(2)N5 square pyramid. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Ta(2), one W(1), and two equivalent W(2) atoms. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one Ta(2), one W(1), and one W(2) atom. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Ta(2), one W(2), and two equivalent W(1) atoms. In the fourth N site, N(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ta(1) and one W(2) atom. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Ta(1), one W(1), and one W(2) atom. In the sixth N site, N(6) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ta(2) atoms. is represented by the CIF card [CIF]
data_TaWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   9.573
_cell_length_c   7.886
_cell_angle_alpha   123.857
_cell_angle_beta   76.091
_cell_angle_gamma   119.133
_symmetry_Int_Tables_number   1
_cell_volume   321.975
_cell_formula_units_Z   4
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  0.122  0.382  0.537  1.0
  Ta  Ta1  1  0.878  0.618  0.463  1.0
  Ta  Ta2  1  0.031  0.943  0.268  1.0
  Ta  Ta3  1  0.969  0.057  0.732  1.0
  W  W4  1  0.725  0.778  0.861  1.0
  W  W5  1  0.275  0.222  0.139  1.0
  W  W6  1  0.762  0.202  0.179  1.0
  W  W7  1  0.238  0.798  0.821  1.0
  N  N8  1  0.368  0.039  0.164  1.0
  N  N9  1  0.632  0.961  0.836  1.0
  N  N10  1  0.920  0.719  0.976  1.0
  N  N11  1  0.080  0.281  0.024  1.0
  N  N12  1  0.857  0.031  0.172  1.0
  N  N13  1  0.143  0.969  0.828  1.0
  N  N14  1  0.207  0.642  0.534  1.0
  N  N15  1  0.793  0.358  0.466  1.0
  N  N16  1  0.617  0.406  0.225  1.0
  N  N17  1  0.383  0.594  0.775  1.0
  N  N18  1  0.991  0.831  0.431  1.0
  N  N19  1  0.009  0.169  0.569  1.0
[/CIF]
.
The material structure described by TaWN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to one W(1), one N(5), one N(6), and two equivalent N(4) atoms. In the second Ta site, Ta(2) is bonded to one N(1), one N(2), one N(3), and two equivalent N(6) atoms to form distorted TaN5 square pyramids that share corners with two equivalent W(2)N6 octahedra,  an edgeedge with one W(2)N6 octahedra, and  an edgeedge with one Ta(2)N5 square pyramid. The corner-sharing octahedral tilt angles range from 22-24°. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one Ta(1), one N(1), one N(2), one N(5), and two equivalent N(3) atoms. In the second W site, W(2) is bonded to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms to form distorted WN6 octahedra that share corners with two equivalent Ta(2)N5 square pyramids,  an edgeedge with one W(2)N6 octahedra, and  an edgeedge with one Ta(2)N5 square pyramid. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Ta(2), one W(1), and two equivalent W(2) atoms. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one Ta(2), one W(1), and one W(2) atom. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Ta(2), one W(2), and two equivalent W(1) atoms. In the fourth N site, N(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ta(1) and one W(2) atom. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Ta(1), one W(1), and one W(2) atom. In the sixth N site, N(6) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ta(2) atoms. is represented by the CIF card [CIF]
data_TaWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   9.573
_cell_length_c   7.886
_cell_angle_alpha   123.857
_cell_angle_beta   76.091
_cell_angle_gamma   119.133
_symmetry_Int_Tables_number   1
_cell_volume   321.975
_cell_formula_units_Z   4
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  0.122  0.382  0.537  1.0
  Ta  Ta1  1  0.878  0.618  0.463  1.0
  Ta  Ta2  1  0.031  0.943  0.268  1.0
  Ta  Ta3  1  0.969  0.057  0.732  1.0
  W  W4  1  0.725  0.778  0.861  1.0
  W  W5  1  0.275  0.222  0.139  1.0
  W  W6  1  0.762  0.202  0.179  1.0
  W  W7  1  0.238  0.798  0.821  1.0
  N  N8  1  0.368  0.039  0.164  1.0
  N  N9  1  0.632  0.961  0.836  1.0
  N  N10  1  0.920  0.719  0.976  1.0
  N  N11  1  0.080  0.281  0.024  1.0
  N  N12  1  0.857  0.031  0.172  1.0
  N  N13  1  0.143  0.969  0.828  1.0
  N  N14  1  0.207  0.642  0.534  1.0
  N  N15  1  0.793  0.358  0.466  1.0
  N  N16  1  0.617  0.406  0.225  1.0
  N  N17  1  0.383  0.594  0.775  1.0
  N  N18  1  0.991  0.831  0.431  1.0
  N  N19  1  0.009  0.169  0.569  1.0
[/CIF]
.