The structure described by Ti3N4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Ti site, Ti(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second N site, N(2) is bonded to one Ti(2) and four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing NTi5 square pyramids. is represented by the CIF file [CIF]
data_Ti3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.132
_cell_length_b   5.132
_cell_length_c   5.132
_cell_angle_alpha   132.168
_cell_angle_beta   132.168
_cell_angle_gamma   69.964
_symmetry_Int_Tables_number   1
_cell_volume   72.795
_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  0.250  0.750  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.750  0.250  0.500  1.0
  N  N3  1  0.000  0.500  0.500  1.0
  N  N4  1  0.261  0.261  0.000  1.0
  N  N5  1  0.500  0.000  0.500  1.0
  N  N6  1  0.739  0.739  0.000  1.0
[/CIF]
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The structure described by Ti3N4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Ti site, Ti(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second N site, N(2) is bonded to one Ti(2) and four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing NTi5 square pyramids. is represented by the CIF file [CIF]
data_Ti3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.132
_cell_length_b   5.132
_cell_length_c   5.132
_cell_angle_alpha   132.168
_cell_angle_beta   132.168
_cell_angle_gamma   69.964
_symmetry_Int_Tables_number   1
_cell_volume   72.795
_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  0.250  0.750  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.750  0.250  0.500  1.0
  N  N3  1  0.000  0.500  0.500  1.0
  N  N4  1  0.261  0.261  0.000  1.0
  N  N5  1  0.500  0.000  0.500  1.0
  N  N6  1  0.739  0.739  0.000  1.0
[/CIF]
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