The material structure described by Ti6CCl14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one C(1), one Cl(4), two equivalent Cl(2), and two equivalent Cl(5) atoms. In the second Ti site, Ti(2) is bonded to one C(1), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom to form a mixture of corner and edge-sharing TiCCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. C(1) is bonded in an octahedral geometry to two equivalent Ti(1) and four equivalent Ti(2) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted L-shaped geometry to one Ti(1) and one Ti(2) atom. In the second Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent Ti(2) atoms. In the third Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fourth Cl site, Cl(5) is bonded in a distorted L-shaped geometry to one Ti(1) and one Ti(2) atom. In the fifth Cl site, Cl(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti6CCl14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.143
_cell_length_b   9.143
_cell_length_c   11.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.127
_symmetry_Int_Tables_number   1
_cell_volume   918.187
_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  0.641  0.641  0.100  1.0
  Ti  Ti1  1  0.859  0.859  0.600  1.0
  Ti  Ti2  1  0.141  0.141  0.400  1.0
  Ti  Ti3  1  0.359  0.359  0.900  1.0
  Ti  Ti4  1  0.452  0.679  0.884  1.0
  Ti  Ti5  1  0.048  0.821  0.384  1.0
  Ti  Ti6  1  0.179  0.952  0.616  1.0
  Ti  Ti7  1  0.321  0.548  0.116  1.0
  Ti  Ti8  1  0.548  0.321  0.116  1.0
  Ti  Ti9  1  0.952  0.179  0.616  1.0
  Ti  Ti10  1  0.821  0.048  0.384  1.0
  Ti  Ti11  1  0.679  0.452  0.884  1.0
  C  C12  1  0.500  0.500  0.000  1.0
  C  C13  1  0.000  0.000  0.500  1.0
  Cl  Cl14  1  0.605  0.105  0.250  1.0
  Cl  Cl15  1  0.895  0.395  0.750  1.0
  Cl  Cl16  1  0.395  0.895  0.750  1.0
  Cl  Cl17  1  0.105  0.605  0.250  1.0
  Cl  Cl18  1  0.387  0.143  0.011  1.0
  Cl  Cl19  1  0.113  0.357  0.511  1.0
  Cl  Cl20  1  0.643  0.887  0.489  1.0
  Cl  Cl21  1  0.857  0.613  0.989  1.0
  Cl  Cl22  1  0.613  0.857  0.989  1.0
  Cl  Cl23  1  0.887  0.643  0.489  1.0
  Cl  Cl24  1  0.748  0.252  0.000  1.0
  Cl  Cl25  1  0.752  0.248  0.500  1.0
  Cl  Cl26  1  0.252  0.748  0.000  1.0
  Cl  Cl27  1  0.248  0.752  0.500  1.0
  Cl  Cl28  1  0.149  0.149  0.761  1.0
  Cl  Cl29  1  0.351  0.351  0.261  1.0
  Cl  Cl30  1  0.649  0.649  0.739  1.0
  Cl  Cl31  1  0.851  0.851  0.239  1.0
  Cl  Cl32  1  0.968  0.212  0.257  1.0
  Cl  Cl33  1  0.532  0.288  0.757  1.0
  Cl  Cl34  1  0.712  0.468  0.243  1.0
  Cl  Cl35  1  0.788  0.032  0.743  1.0
  Cl  Cl36  1  0.032  0.788  0.743  1.0
  Cl  Cl37  1  0.468  0.712  0.243  1.0
  Cl  Cl38  1  0.288  0.532  0.757  1.0
  Cl  Cl39  1  0.212  0.968  0.257  1.0
  Cl  Cl40  1  0.143  0.387  0.011  1.0
  Cl  Cl41  1  0.357  0.113  0.511  1.0
[/CIF]
.
The material structure described by Ti6CCl14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one C(1), one Cl(4), two equivalent Cl(2), and two equivalent Cl(5) atoms. In the second Ti site, Ti(2) is bonded to one C(1), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom to form a mixture of corner and edge-sharing TiCCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. C(1) is bonded in an octahedral geometry to two equivalent Ti(1) and four equivalent Ti(2) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted L-shaped geometry to one Ti(1) and one Ti(2) atom. In the second Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent Ti(2) atoms. In the third Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fourth Cl site, Cl(5) is bonded in a distorted L-shaped geometry to one Ti(1) and one Ti(2) atom. In the fifth Cl site, Cl(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti6CCl14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.143
_cell_length_b   9.143
_cell_length_c   11.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.127
_symmetry_Int_Tables_number   1
_cell_volume   918.187
_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  0.641  0.641  0.100  1.0
  Ti  Ti1  1  0.859  0.859  0.600  1.0
  Ti  Ti2  1  0.141  0.141  0.400  1.0
  Ti  Ti3  1  0.359  0.359  0.900  1.0
  Ti  Ti4  1  0.452  0.679  0.884  1.0
  Ti  Ti5  1  0.048  0.821  0.384  1.0
  Ti  Ti6  1  0.179  0.952  0.616  1.0
  Ti  Ti7  1  0.321  0.548  0.116  1.0
  Ti  Ti8  1  0.548  0.321  0.116  1.0
  Ti  Ti9  1  0.952  0.179  0.616  1.0
  Ti  Ti10  1  0.821  0.048  0.384  1.0
  Ti  Ti11  1  0.679  0.452  0.884  1.0
  C  C12  1  0.500  0.500  0.000  1.0
  C  C13  1  0.000  0.000  0.500  1.0
  Cl  Cl14  1  0.605  0.105  0.250  1.0
  Cl  Cl15  1  0.895  0.395  0.750  1.0
  Cl  Cl16  1  0.395  0.895  0.750  1.0
  Cl  Cl17  1  0.105  0.605  0.250  1.0
  Cl  Cl18  1  0.387  0.143  0.011  1.0
  Cl  Cl19  1  0.113  0.357  0.511  1.0
  Cl  Cl20  1  0.643  0.887  0.489  1.0
  Cl  Cl21  1  0.857  0.613  0.989  1.0
  Cl  Cl22  1  0.613  0.857  0.989  1.0
  Cl  Cl23  1  0.887  0.643  0.489  1.0
  Cl  Cl24  1  0.748  0.252  0.000  1.0
  Cl  Cl25  1  0.752  0.248  0.500  1.0
  Cl  Cl26  1  0.252  0.748  0.000  1.0
  Cl  Cl27  1  0.248  0.752  0.500  1.0
  Cl  Cl28  1  0.149  0.149  0.761  1.0
  Cl  Cl29  1  0.351  0.351  0.261  1.0
  Cl  Cl30  1  0.649  0.649  0.739  1.0
  Cl  Cl31  1  0.851  0.851  0.239  1.0
  Cl  Cl32  1  0.968  0.212  0.257  1.0
  Cl  Cl33  1  0.532  0.288  0.757  1.0
  Cl  Cl34  1  0.712  0.468  0.243  1.0
  Cl  Cl35  1  0.788  0.032  0.743  1.0
  Cl  Cl36  1  0.032  0.788  0.743  1.0
  Cl  Cl37  1  0.468  0.712  0.243  1.0
  Cl  Cl38  1  0.288  0.532  0.757  1.0
  Cl  Cl39  1  0.212  0.968  0.257  1.0
  Cl  Cl40  1  0.143  0.387  0.011  1.0
  Cl  Cl41  1  0.357  0.113  0.511  1.0
[/CIF]
.