The compound described by Ti2(CN2)3 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form edge-sharing TiN6 octahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(3) atom. In the second C site, C(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one C(1) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one C(1) atom. is represented by the CIF file [CIF]
data_Ti2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.209
_cell_length_b   5.649
_cell_length_c   29.027
_cell_angle_alpha   90.000
_cell_angle_beta   161.373
_cell_angle_gamma   73.939
_symmetry_Int_Tables_number   1
_cell_volume   267.186
_cell_formula_units_Z   2
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  0.002  1.000  0.167  1.0
  Ti  Ti1  1  0.002  0.998  0.667  1.0
  Ti  Ti2  1  0.998  0.000  0.833  1.0
  Ti  Ti3  1  0.998  0.002  0.333  1.0
  C  C4  1  0.948  0.684  0.066  1.0
  C  C5  1  0.000  0.684  0.750  1.0
  C  C6  1  0.052  0.632  0.434  1.0
  C  C7  1  0.948  0.368  0.566  1.0
  C  C8  1  0.052  0.316  0.934  1.0
  C  C9  1  0.000  0.316  0.250  1.0
  N  N10  1  0.843  0.778  0.072  1.0
  N  N11  1  0.177  0.601  0.850  1.0
  N  N12  1  0.977  0.622  0.450  1.0
  N  N13  1  0.843  0.379  0.572  1.0
  N  N14  1  0.977  0.401  0.950  1.0
  N  N15  1  0.177  0.222  0.350  1.0
  N  N16  1  0.157  0.222  0.928  1.0
  N  N17  1  0.823  0.399  0.150  1.0
  N  N18  1  0.023  0.378  0.550  1.0
  N  N19  1  0.157  0.621  0.428  1.0
  N  N20  1  0.023  0.599  0.050  1.0
  N  N21  1  0.823  0.778  0.650  1.0
[/CIF]
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The compound described by Ti2(CN2)3 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form edge-sharing TiN6 octahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(3) atom. In the second C site, C(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one C(1) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one C(1) atom. is represented by the CIF file [CIF]
data_Ti2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.209
_cell_length_b   5.649
_cell_length_c   29.027
_cell_angle_alpha   90.000
_cell_angle_beta   161.373
_cell_angle_gamma   73.939
_symmetry_Int_Tables_number   1
_cell_volume   267.186
_cell_formula_units_Z   2
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  0.002  1.000  0.167  1.0
  Ti  Ti1  1  0.002  0.998  0.667  1.0
  Ti  Ti2  1  0.998  0.000  0.833  1.0
  Ti  Ti3  1  0.998  0.002  0.333  1.0
  C  C4  1  0.948  0.684  0.066  1.0
  C  C5  1  0.000  0.684  0.750  1.0
  C  C6  1  0.052  0.632  0.434  1.0
  C  C7  1  0.948  0.368  0.566  1.0
  C  C8  1  0.052  0.316  0.934  1.0
  C  C9  1  0.000  0.316  0.250  1.0
  N  N10  1  0.843  0.778  0.072  1.0
  N  N11  1  0.177  0.601  0.850  1.0
  N  N12  1  0.977  0.622  0.450  1.0
  N  N13  1  0.843  0.379  0.572  1.0
  N  N14  1  0.977  0.401  0.950  1.0
  N  N15  1  0.177  0.222  0.350  1.0
  N  N16  1  0.157  0.222  0.928  1.0
  N  N17  1  0.823  0.399  0.150  1.0
  N  N18  1  0.023  0.378  0.550  1.0
  N  N19  1  0.157  0.621  0.428  1.0
  N  N20  1  0.023  0.599  0.050  1.0
  N  N21  1  0.823  0.778  0.650  1.0
[/CIF]
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