The structure described by TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Ti(1) is bonded to six N(1,1,1) atoms to form TiN6 octahedra that share corners with two equivalent Nb(1)N6 octahedra, corners with four equivalent Ti(1)N6 octahedra, edges with four equivalent Ti(1)N6 octahedra, and edges with eight equivalent Nb(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Nb(1) is bonded to six N(1,1) atoms to form NbN6 octahedra that share corners with two equivalent Ti(1)N6 octahedra, corners with four equivalent Nb(1)N6 octahedra, edges with four equivalent Nb(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third N site, N(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_TiNbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.334
_cell_length_b   5.334
_cell_length_c   5.334
_cell_angle_alpha   131.673
_cell_angle_beta   131.673
_cell_angle_gamma   70.747
_symmetry_Int_Tables_number   1
_cell_volume   82.924
_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
  Ti  Ti0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.750  0.250  0.500  1.0
  Nb  Nb2  1  0.250  0.750  0.500  1.0
  Nb  Nb3  1  0.500  0.500  0.000  1.0
  N  N4  1  0.757  0.757  0.000  1.0
  N  N5  1  0.993  0.493  0.500  1.0
  N  N6  1  0.507  0.007  0.500  1.0
  N  N7  1  0.243  0.243  0.000  1.0
[/CIF]
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The structure described by TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Ti(1) is bonded to six N(1,1,1) atoms to form TiN6 octahedra that share corners with two equivalent Nb(1)N6 octahedra, corners with four equivalent Ti(1)N6 octahedra, edges with four equivalent Ti(1)N6 octahedra, and edges with eight equivalent Nb(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Nb(1) is bonded to six N(1,1) atoms to form NbN6 octahedra that share corners with two equivalent Ti(1)N6 octahedra, corners with four equivalent Nb(1)N6 octahedra, edges with four equivalent Nb(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third N site, N(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_TiNbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.334
_cell_length_b   5.334
_cell_length_c   5.334
_cell_angle_alpha   131.673
_cell_angle_beta   131.673
_cell_angle_gamma   70.747
_symmetry_Int_Tables_number   1
_cell_volume   82.924
_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
  Ti  Ti0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.750  0.250  0.500  1.0
  Nb  Nb2  1  0.250  0.750  0.500  1.0
  Nb  Nb3  1  0.500  0.500  0.000  1.0
  N  N4  1  0.757  0.757  0.000  1.0
  N  N5  1  0.993  0.493  0.500  1.0
  N  N6  1  0.507  0.007  0.500  1.0
  N  N7  1  0.243  0.243  0.000  1.0
[/CIF]
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