The material described by Ti3N4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), two equivalent N(3), and three equivalent N(2) atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles range from 4-68°. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(1), and three equivalent N(4) atoms. In the third Ti site, Ti(3) is bonded to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles range from 4-68°. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms. In the second N site, N(2) is bonded to one Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form distorted NTi6 octahedra that share  a cornercorner with one N(4)Ti4 tetrahedra, corners with three equivalent N(3)Ti4 trigonal pyramids, edges with four equivalent N(2)Ti6 octahedra, edges with two equivalent N(4)Ti4 tetrahedra, and edges with three equivalent N(3)Ti4 trigonal pyramids. In the third N site, N(3) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form distorted NTi4 trigonal pyramids that share corners with three equivalent N(2)Ti6 octahedra, corners with four equivalent N(4)Ti4 tetrahedra, corners with two equivalent N(3)Ti4 trigonal pyramids, and edges with three equivalent N(2)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 10-38°. In the fourth N site, N(4) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form NTi4 tetrahedra that share  a cornercorner with one N(2)Ti6 octahedra, corners with two equivalent N(4)Ti4 tetrahedra, corners with four equivalent N(3)Ti4 trigonal pyramids, edges with two equivalent N(2)Ti6 octahedra, and edges with two equivalent N(4)Ti4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.012
_cell_length_b   9.376
_cell_length_c   10.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   283.306
_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
  Ti  Ti0  1  0.250  0.930  0.125  1.0
  Ti  Ti1  1  0.250  0.430  0.375  1.0
  Ti  Ti2  1  0.750  0.070  0.875  1.0
  Ti  Ti3  1  0.750  0.570  0.625  1.0
  Ti  Ti4  1  0.250  0.891  0.593  1.0
  Ti  Ti5  1  0.250  0.391  0.907  1.0
  Ti  Ti6  1  0.750  0.109  0.407  1.0
  Ti  Ti7  1  0.750  0.609  0.093  1.0
  Ti  Ti8  1  0.250  0.777  0.856  1.0
  Ti  Ti9  1  0.250  0.277  0.644  1.0
  Ti  Ti10  1  0.750  0.223  0.144  1.0
  Ti  Ti11  1  0.750  0.723  0.356  1.0
  N  N12  1  0.250  0.740  0.214  1.0
  N  N13  1  0.250  0.240  0.286  1.0
  N  N14  1  0.750  0.260  0.786  1.0
  N  N15  1  0.750  0.760  0.714  1.0
  N  N16  1  0.250  0.641  0.484  1.0
  N  N17  1  0.250  0.141  0.016  1.0
  N  N18  1  0.750  0.359  0.516  1.0
  N  N19  1  0.750  0.859  0.984  1.0
  N  N20  1  0.250  0.491  0.726  1.0
  N  N21  1  0.250  0.991  0.774  1.0
  N  N22  1  0.750  0.509  0.274  1.0
  N  N23  1  0.750  0.009  0.226  1.0
  N  N24  1  0.250  0.104  0.533  1.0
  N  N25  1  0.250  0.604  0.967  1.0
  N  N26  1  0.750  0.896  0.467  1.0
  N  N27  1  0.750  0.396  0.033  1.0
[/CIF]
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The material described by Ti3N4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), two equivalent N(3), and three equivalent N(2) atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles range from 4-68°. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(1), and three equivalent N(4) atoms. In the third Ti site, Ti(3) is bonded to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles range from 4-68°. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms. In the second N site, N(2) is bonded to one Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form distorted NTi6 octahedra that share  a cornercorner with one N(4)Ti4 tetrahedra, corners with three equivalent N(3)Ti4 trigonal pyramids, edges with four equivalent N(2)Ti6 octahedra, edges with two equivalent N(4)Ti4 tetrahedra, and edges with three equivalent N(3)Ti4 trigonal pyramids. In the third N site, N(3) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form distorted NTi4 trigonal pyramids that share corners with three equivalent N(2)Ti6 octahedra, corners with four equivalent N(4)Ti4 tetrahedra, corners with two equivalent N(3)Ti4 trigonal pyramids, and edges with three equivalent N(2)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 10-38°. In the fourth N site, N(4) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form NTi4 tetrahedra that share  a cornercorner with one N(2)Ti6 octahedra, corners with two equivalent N(4)Ti4 tetrahedra, corners with four equivalent N(3)Ti4 trigonal pyramids, edges with two equivalent N(2)Ti6 octahedra, and edges with two equivalent N(4)Ti4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.012
_cell_length_b   9.376
_cell_length_c   10.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   283.306
_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
  Ti  Ti0  1  0.250  0.930  0.125  1.0
  Ti  Ti1  1  0.250  0.430  0.375  1.0
  Ti  Ti2  1  0.750  0.070  0.875  1.0
  Ti  Ti3  1  0.750  0.570  0.625  1.0
  Ti  Ti4  1  0.250  0.891  0.593  1.0
  Ti  Ti5  1  0.250  0.391  0.907  1.0
  Ti  Ti6  1  0.750  0.109  0.407  1.0
  Ti  Ti7  1  0.750  0.609  0.093  1.0
  Ti  Ti8  1  0.250  0.777  0.856  1.0
  Ti  Ti9  1  0.250  0.277  0.644  1.0
  Ti  Ti10  1  0.750  0.223  0.144  1.0
  Ti  Ti11  1  0.750  0.723  0.356  1.0
  N  N12  1  0.250  0.740  0.214  1.0
  N  N13  1  0.250  0.240  0.286  1.0
  N  N14  1  0.750  0.260  0.786  1.0
  N  N15  1  0.750  0.760  0.714  1.0
  N  N16  1  0.250  0.641  0.484  1.0
  N  N17  1  0.250  0.141  0.016  1.0
  N  N18  1  0.750  0.359  0.516  1.0
  N  N19  1  0.750  0.859  0.984  1.0
  N  N20  1  0.250  0.491  0.726  1.0
  N  N21  1  0.250  0.991  0.774  1.0
  N  N22  1  0.750  0.509  0.274  1.0
  N  N23  1  0.750  0.009  0.226  1.0
  N  N24  1  0.250  0.104  0.533  1.0
  N  N25  1  0.250  0.604  0.967  1.0
  N  N26  1  0.750  0.896  0.467  1.0
  N  N27  1  0.750  0.396  0.033  1.0
[/CIF]
.