The structure described by Ti8N5 crystallizes in the tetragonal P-4m2 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a square co-planar geometry to one N(2), one N(4), and two equivalent N(3) atoms. In the second Ti site, Ti(2) is bonded in a T-shaped geometry to one N(1) and two equivalent N(3) atoms. In the third Ti site, Ti(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing TiN5 square pyramids. In the fourth Ti site, Ti(4) is bonded in a T-shaped geometry to one N(3) and two equivalent N(2) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ti(2) and four equivalent Ti(3) atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N site, N(2) is bonded to two equivalent Ti(1) and four equivalent Ti(4) atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third N site, N(3) is bonded to one Ti(3), one Ti(4), two equivalent Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the fourth N site, N(4) is bonded to two equivalent Ti(1) and four equivalent Ti(3) atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti8N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.188
_cell_length_b   4.188
_cell_length_c   8.595
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.764
_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  0.000  0.000  0.744  1.0
  Ti  Ti1  1  0.500  0.500  0.241  1.0
  Ti  Ti2  1  0.000  0.500  0.016  1.0
  Ti  Ti3  1  0.500  0.000  0.514  1.0
  Ti  Ti4  1  0.000  0.000  0.256  1.0
  Ti  Ti5  1  0.500  0.500  0.759  1.0
  Ti  Ti6  1  0.500  0.000  0.984  1.0
  Ti  Ti7  1  0.000  0.500  0.486  1.0
  N  N8  1  0.500  0.500  0.000  1.0
  N  N9  1  0.000  0.000  0.500  1.0
  N  N10  1  0.500  0.000  0.751  1.0
  N  N11  1  0.000  0.500  0.249  1.0
  N  N12  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Ti8N5 crystallizes in the tetragonal P-4m2 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a square co-planar geometry to one N(2), one N(4), and two equivalent N(3) atoms. In the second Ti site, Ti(2) is bonded in a T-shaped geometry to one N(1) and two equivalent N(3) atoms. In the third Ti site, Ti(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing TiN5 square pyramids. In the fourth Ti site, Ti(4) is bonded in a T-shaped geometry to one N(3) and two equivalent N(2) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ti(2) and four equivalent Ti(3) atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N site, N(2) is bonded to two equivalent Ti(1) and four equivalent Ti(4) atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third N site, N(3) is bonded to one Ti(3), one Ti(4), two equivalent Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the fourth N site, N(4) is bonded to two equivalent Ti(1) and four equivalent Ti(3) atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti8N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.188
_cell_length_b   4.188
_cell_length_c   8.595
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.764
_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  0.000  0.000  0.744  1.0
  Ti  Ti1  1  0.500  0.500  0.241  1.0
  Ti  Ti2  1  0.000  0.500  0.016  1.0
  Ti  Ti3  1  0.500  0.000  0.514  1.0
  Ti  Ti4  1  0.000  0.000  0.256  1.0
  Ti  Ti5  1  0.500  0.500  0.759  1.0
  Ti  Ti6  1  0.500  0.000  0.984  1.0
  Ti  Ti7  1  0.000  0.500  0.486  1.0
  N  N8  1  0.500  0.500  0.000  1.0
  N  N9  1  0.000  0.000  0.500  1.0
  N  N10  1  0.500  0.000  0.751  1.0
  N  N11  1  0.000  0.500  0.249  1.0
  N  N12  1  0.000  0.000  0.000  1.0
[/CIF]
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