The structure described by Ti3N crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent N(1) atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8N4 cuboctahedra, edges with eight equivalent Ti(1)Ti8N4 cuboctahedra, edges with eight equivalent N(1)Ti12 cuboctahedra, faces with four equivalent N(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ti8N4 cuboctahedra. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to eight equivalent Ti(1) and four equivalent N(1) atoms. N(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form NTi12 cuboctahedra that share corners with four equivalent N(1)Ti12 cuboctahedra, edges with eight equivalent N(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8N4 cuboctahedra, faces with four equivalent N(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8N4 cuboctahedra. is represented by the CIF card [CIF]
data_Ti3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.983
_cell_length_b   4.983
_cell_length_c   4.983
_cell_angle_alpha   139.006
_cell_angle_beta   139.006
_cell_angle_gamma   59.365
_symmetry_Int_Tables_number   1
_cell_volume   52.721
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Ti  Ti1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  N  N3  1  0.000  0.000  0.000  1.0
[/CIF]
.
The structure described by Ti3N crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent N(1) atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8N4 cuboctahedra, edges with eight equivalent Ti(1)Ti8N4 cuboctahedra, edges with eight equivalent N(1)Ti12 cuboctahedra, faces with four equivalent N(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ti8N4 cuboctahedra. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to eight equivalent Ti(1) and four equivalent N(1) atoms. N(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form NTi12 cuboctahedra that share corners with four equivalent N(1)Ti12 cuboctahedra, edges with eight equivalent N(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8N4 cuboctahedra, faces with four equivalent N(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8N4 cuboctahedra. is represented by the CIF card [CIF]
data_Ti3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.983
_cell_length_b   4.983
_cell_length_c   4.983
_cell_angle_alpha   139.006
_cell_angle_beta   139.006
_cell_angle_gamma   59.365
_symmetry_Int_Tables_number   1
_cell_volume   52.721
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Ti  Ti1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  N  N3  1  0.000  0.000  0.000  1.0
[/CIF]
.