The material described by Ti3N4 crystallizes in the trigonal P31c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(2), one N(4), and two equivalent N(3) atoms to form corner-sharing TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to one N(1), one N(3), and two equivalent N(4) atoms to form corner-sharing TiN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to three equivalent Ti(2) atoms. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(1) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.535
_cell_length_b   8.535
_cell_length_c   6.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   399.492
_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  0.915  0.420  0.191  1.0
  Ti  Ti1  1  0.580  0.495  0.191  1.0
  Ti  Ti2  1  0.505  0.085  0.191  1.0
  Ti  Ti3  1  0.420  0.915  0.691  1.0
  Ti  Ti4  1  0.495  0.580  0.691  1.0
  Ti  Ti5  1  0.085  0.505  0.691  1.0
  Ti  Ti6  1  0.746  0.919  0.978  1.0
  Ti  Ti7  1  0.081  0.827  0.978  1.0
  Ti  Ti8  1  0.173  0.254  0.978  1.0
  Ti  Ti9  1  0.919  0.746  0.478  1.0
  Ti  Ti10  1  0.827  0.081  0.478  1.0
  Ti  Ti11  1  0.254  0.173  0.478  1.0
  N  N12  1  0.000  0.000  0.968  1.0
  N  N13  1  0.000  0.000  0.468  1.0
  N  N14  1  0.667  0.333  0.126  1.0
  N  N15  1  0.333  0.667  0.626  1.0
  N  N16  1  0.339  0.955  0.962  1.0
  N  N17  1  0.045  0.384  0.962  1.0
  N  N18  1  0.616  0.661  0.962  1.0
  N  N19  1  0.955  0.339  0.462  1.0
  N  N20  1  0.384  0.045  0.462  1.0
  N  N21  1  0.661  0.616  0.462  1.0
  N  N22  1  0.684  0.013  0.226  1.0
  N  N23  1  0.987  0.671  0.226  1.0
  N  N24  1  0.329  0.316  0.226  1.0
  N  N25  1  0.013  0.684  0.726  1.0
  N  N26  1  0.671  0.987  0.726  1.0
  N  N27  1  0.316  0.329  0.726  1.0
[/CIF]
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The material described by Ti3N4 crystallizes in the trigonal P31c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(2), one N(4), and two equivalent N(3) atoms to form corner-sharing TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to one N(1), one N(3), and two equivalent N(4) atoms to form corner-sharing TiN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to three equivalent Ti(2) atoms. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(1) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.535
_cell_length_b   8.535
_cell_length_c   6.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   399.492
_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  0.915  0.420  0.191  1.0
  Ti  Ti1  1  0.580  0.495  0.191  1.0
  Ti  Ti2  1  0.505  0.085  0.191  1.0
  Ti  Ti3  1  0.420  0.915  0.691  1.0
  Ti  Ti4  1  0.495  0.580  0.691  1.0
  Ti  Ti5  1  0.085  0.505  0.691  1.0
  Ti  Ti6  1  0.746  0.919  0.978  1.0
  Ti  Ti7  1  0.081  0.827  0.978  1.0
  Ti  Ti8  1  0.173  0.254  0.978  1.0
  Ti  Ti9  1  0.919  0.746  0.478  1.0
  Ti  Ti10  1  0.827  0.081  0.478  1.0
  Ti  Ti11  1  0.254  0.173  0.478  1.0
  N  N12  1  0.000  0.000  0.968  1.0
  N  N13  1  0.000  0.000  0.468  1.0
  N  N14  1  0.667  0.333  0.126  1.0
  N  N15  1  0.333  0.667  0.626  1.0
  N  N16  1  0.339  0.955  0.962  1.0
  N  N17  1  0.045  0.384  0.962  1.0
  N  N18  1  0.616  0.661  0.962  1.0
  N  N19  1  0.955  0.339  0.462  1.0
  N  N20  1  0.384  0.045  0.462  1.0
  N  N21  1  0.661  0.616  0.462  1.0
  N  N22  1  0.684  0.013  0.226  1.0
  N  N23  1  0.987  0.671  0.226  1.0
  N  N24  1  0.329  0.316  0.226  1.0
  N  N25  1  0.013  0.684  0.726  1.0
  N  N26  1  0.671  0.987  0.726  1.0
  N  N27  1  0.316  0.329  0.726  1.0
[/CIF]
.