The crystal structure described by Ti2(CN2)3 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. 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(2) atom. In the second C site, C(2) is bonded in a linear geometry to two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one C(1) atom. In the second N site, N(2) is bonded to three equivalent Ti(1) and one C(1) atom to form a mixture of distorted corner and edge-sharing NTi3C tetrahedra. In the third N site, N(3) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one C(2) atom. is represented by the CIF file [CIF]
data_Ti2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   3.314
_cell_length_c   5.020
_cell_angle_alpha   90.000
_cell_angle_beta   84.727
_cell_angle_gamma   75.976
_symmetry_Int_Tables_number   1
_cell_volume   109.846
_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  0.253  0.874  0.934  1.0
  Ti  Ti1  1  0.747  0.126  0.066  1.0
  C  C2  1  0.659  0.671  0.594  1.0
  C  C3  1  0.341  0.329  0.406  1.0
  C  C4  1  0.000  0.000  0.500  1.0
  N  N5  1  0.310  0.345  0.649  1.0
  N  N6  1  0.690  0.655  0.351  1.0
  N  N7  1  0.380  0.310  0.158  1.0
  N  N8  1  0.620  0.690  0.842  1.0
  N  N9  1  0.031  0.985  0.254  1.0
  N  N10  1  0.969  0.015  0.746  1.0
[/CIF]
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The crystal structure described by Ti2(CN2)3 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. 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(2) atom. In the second C site, C(2) is bonded in a linear geometry to two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one C(1) atom. In the second N site, N(2) is bonded to three equivalent Ti(1) and one C(1) atom to form a mixture of distorted corner and edge-sharing NTi3C tetrahedra. In the third N site, N(3) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one C(2) atom. is represented by the CIF file [CIF]
data_Ti2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   3.314
_cell_length_c   5.020
_cell_angle_alpha   90.000
_cell_angle_beta   84.727
_cell_angle_gamma   75.976
_symmetry_Int_Tables_number   1
_cell_volume   109.846
_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  0.253  0.874  0.934  1.0
  Ti  Ti1  1  0.747  0.126  0.066  1.0
  C  C2  1  0.659  0.671  0.594  1.0
  C  C3  1  0.341  0.329  0.406  1.0
  C  C4  1  0.000  0.000  0.500  1.0
  N  N5  1  0.310  0.345  0.649  1.0
  N  N6  1  0.690  0.655  0.351  1.0
  N  N7  1  0.380  0.310  0.158  1.0
  N  N8  1  0.620  0.690  0.842  1.0
  N  N9  1  0.031  0.985  0.254  1.0
  N  N10  1  0.969  0.015  0.746  1.0
[/CIF]
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