The material described by NbWN3 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form distorted NbN5 trigonal bipyramids that share corners with two equivalent W(1)N6 octahedra, corners with two equivalent Nb(1)N5 trigonal bipyramids, edges with three equivalent W(1)N6 octahedra, and edges with two equivalent Nb(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-22°. W(1) is bonded to one N(2), two equivalent N(1), and three equivalent N(3) atoms to form distorted WN6 octahedra that share corners with two equivalent W(1)N6 octahedra, corners with two equivalent Nb(1)N5 trigonal bipyramids, edges with three equivalent W(1)N6 octahedra, and edges with three equivalent Nb(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a T-shaped geometry to one Nb(1) and two equivalent W(1) atoms. In the second N site, N(2) is bonded in a distorted see-saw-like geometry to three equivalent Nb(1) and one W(1) atom. In the third N site, N(3) is bonded to one Nb(1) and three equivalent W(1) atoms to form a mixture of distorted edge and corner-sharing NNbW3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.884
_cell_length_b   5.514
_cell_length_c   6.872
_cell_angle_alpha   90.769
_cell_angle_beta   90.030
_cell_angle_gamma   110.572
_symmetry_Int_Tables_number   1
_cell_volume   137.758
_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
  Nb  Nb0  1  0.281  0.061  0.670  1.0
  Nb  Nb1  1  0.719  0.939  0.330  1.0
  W  W2  1  0.620  0.738  0.924  1.0
  W  W3  1  0.380  0.262  0.076  1.0
  N  N4  1  0.450  0.402  0.788  1.0
  N  N5  1  0.550  0.598  0.212  1.0
  N  N6  1  0.709  0.917  0.638  1.0
  N  N7  1  0.291  0.083  0.362  1.0
  N  N8  1  0.177  0.852  0.937  1.0
  N  N9  1  0.823  0.148  0.063  1.0
[/CIF]
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The material described by NbWN3 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form distorted NbN5 trigonal bipyramids that share corners with two equivalent W(1)N6 octahedra, corners with two equivalent Nb(1)N5 trigonal bipyramids, edges with three equivalent W(1)N6 octahedra, and edges with two equivalent Nb(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-22°. W(1) is bonded to one N(2), two equivalent N(1), and three equivalent N(3) atoms to form distorted WN6 octahedra that share corners with two equivalent W(1)N6 octahedra, corners with two equivalent Nb(1)N5 trigonal bipyramids, edges with three equivalent W(1)N6 octahedra, and edges with three equivalent Nb(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a T-shaped geometry to one Nb(1) and two equivalent W(1) atoms. In the second N site, N(2) is bonded in a distorted see-saw-like geometry to three equivalent Nb(1) and one W(1) atom. In the third N site, N(3) is bonded to one Nb(1) and three equivalent W(1) atoms to form a mixture of distorted edge and corner-sharing NNbW3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.884
_cell_length_b   5.514
_cell_length_c   6.872
_cell_angle_alpha   90.769
_cell_angle_beta   90.030
_cell_angle_gamma   110.572
_symmetry_Int_Tables_number   1
_cell_volume   137.758
_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
  Nb  Nb0  1  0.281  0.061  0.670  1.0
  Nb  Nb1  1  0.719  0.939  0.330  1.0
  W  W2  1  0.620  0.738  0.924  1.0
  W  W3  1  0.380  0.262  0.076  1.0
  N  N4  1  0.450  0.402  0.788  1.0
  N  N5  1  0.550  0.598  0.212  1.0
  N  N6  1  0.709  0.917  0.638  1.0
  N  N7  1  0.291  0.083  0.362  1.0
  N  N8  1  0.177  0.852  0.937  1.0
  N  N9  1  0.823  0.148  0.063  1.0
[/CIF]
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