The crystal structure described by Ti7Cl16 crystallizes in the orthorhombic Pnnm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Cl(2) and four equivalent Cl(5) atoms to form edge-sharing TiCl6 octahedra. In the second Ti site, Ti(2) is bonded to one Cl(3), one Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms to form distorted edge-sharing TiCl6 octahedra. In the third Ti site, Ti(3) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form distorted edge-sharing TiCl6 octahedra. There are six inequivalent Cl sites. In the first Cl site, Cl(6) is bonded in a distorted L-shaped geometry to one Ti(2) and one Ti(3) atom. In the second Cl site, Cl(1) is bonded in a 2-coordinate geometry to two equivalent Ti(3) atoms. In the third Cl site, Cl(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the fourth Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(3) atoms. In the fifth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(3) atoms. In the sixth Cl site, Cl(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. is represented by the CIF card [CIF]
data_Ti7Cl16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.794
_cell_length_b   10.117
_cell_length_c   14.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   997.971
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.533  0.760  1.0
  Ti  Ti3  1  0.500  0.467  0.240  1.0
  Ti  Ti4  1  0.000  0.033  0.740  1.0
  Ti  Ti5  1  0.000  0.967  0.260  1.0
  Ti  Ti6  1  0.701  0.745  0.862  1.0
  Ti  Ti7  1  0.701  0.255  0.138  1.0
  Ti  Ti8  1  0.799  0.245  0.638  1.0
  Ti  Ti9  1  0.799  0.755  0.362  1.0
  Ti  Ti10  1  0.299  0.255  0.138  1.0
  Ti  Ti11  1  0.299  0.745  0.862  1.0
  Ti  Ti12  1  0.201  0.755  0.362  1.0
  Ti  Ti13  1  0.201  0.245  0.638  1.0
  Cl  Cl14  1  0.500  0.758  0.993  1.0
  Cl  Cl15  1  0.500  0.242  0.007  1.0
  Cl  Cl16  1  0.000  0.258  0.507  1.0
  Cl  Cl17  1  0.000  0.742  0.493  1.0
  Cl  Cl18  1  0.000  0.756  0.980  1.0
  Cl  Cl19  1  0.000  0.244  0.020  1.0
  Cl  Cl20  1  0.500  0.256  0.520  1.0
  Cl  Cl21  1  0.500  0.744  0.480  1.0
  Cl  Cl22  1  0.000  0.774  0.751  1.0
  Cl  Cl23  1  0.000  0.226  0.249  1.0
  Cl  Cl24  1  0.500  0.274  0.749  1.0
  Cl  Cl25  1  0.500  0.726  0.251  1.0
  Cl  Cl26  1  0.500  0.766  0.726  1.0
  Cl  Cl27  1  0.500  0.234  0.274  1.0
  Cl  Cl28  1  0.000  0.266  0.774  1.0
  Cl  Cl29  1  0.000  0.734  0.226  1.0
  Cl  Cl30  1  0.749  0.999  0.868  1.0
  Cl  Cl31  1  0.749  0.001  0.132  1.0
  Cl  Cl32  1  0.751  0.499  0.632  1.0
  Cl  Cl33  1  0.751  0.501  0.368  1.0
  Cl  Cl34  1  0.251  0.001  0.132  1.0
  Cl  Cl35  1  0.251  0.999  0.868  1.0
  Cl  Cl36  1  0.249  0.501  0.368  1.0
  Cl  Cl37  1  0.249  0.499  0.632  1.0
  Cl  Cl38  1  0.751  0.516  0.872  1.0
  Cl  Cl39  1  0.751  0.484  0.128  1.0
  Cl  Cl40  1  0.749  0.016  0.628  1.0
  Cl  Cl41  1  0.749  0.984  0.372  1.0
  Cl  Cl42  1  0.249  0.484  0.128  1.0
  Cl  Cl43  1  0.249  0.516  0.872  1.0
  Cl  Cl44  1  0.251  0.984  0.372  1.0
  Cl  Cl45  1  0.251  0.016  0.628  1.0
[/CIF]
.
The crystal structure described by Ti7Cl16 crystallizes in the orthorhombic Pnnm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Cl(2) and four equivalent Cl(5) atoms to form edge-sharing TiCl6 octahedra. In the second Ti site, Ti(2) is bonded to one Cl(3), one Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms to form distorted edge-sharing TiCl6 octahedra. In the third Ti site, Ti(3) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form distorted edge-sharing TiCl6 octahedra. There are six inequivalent Cl sites. In the first Cl site, Cl(6) is bonded in a distorted L-shaped geometry to one Ti(2) and one Ti(3) atom. In the second Cl site, Cl(1) is bonded in a 2-coordinate geometry to two equivalent Ti(3) atoms. In the third Cl site, Cl(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the fourth Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(3) atoms. In the fifth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(3) atoms. In the sixth Cl site, Cl(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. is represented by the CIF card [CIF]
data_Ti7Cl16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.794
_cell_length_b   10.117
_cell_length_c   14.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   997.971
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.533  0.760  1.0
  Ti  Ti3  1  0.500  0.467  0.240  1.0
  Ti  Ti4  1  0.000  0.033  0.740  1.0
  Ti  Ti5  1  0.000  0.967  0.260  1.0
  Ti  Ti6  1  0.701  0.745  0.862  1.0
  Ti  Ti7  1  0.701  0.255  0.138  1.0
  Ti  Ti8  1  0.799  0.245  0.638  1.0
  Ti  Ti9  1  0.799  0.755  0.362  1.0
  Ti  Ti10  1  0.299  0.255  0.138  1.0
  Ti  Ti11  1  0.299  0.745  0.862  1.0
  Ti  Ti12  1  0.201  0.755  0.362  1.0
  Ti  Ti13  1  0.201  0.245  0.638  1.0
  Cl  Cl14  1  0.500  0.758  0.993  1.0
  Cl  Cl15  1  0.500  0.242  0.007  1.0
  Cl  Cl16  1  0.000  0.258  0.507  1.0
  Cl  Cl17  1  0.000  0.742  0.493  1.0
  Cl  Cl18  1  0.000  0.756  0.980  1.0
  Cl  Cl19  1  0.000  0.244  0.020  1.0
  Cl  Cl20  1  0.500  0.256  0.520  1.0
  Cl  Cl21  1  0.500  0.744  0.480  1.0
  Cl  Cl22  1  0.000  0.774  0.751  1.0
  Cl  Cl23  1  0.000  0.226  0.249  1.0
  Cl  Cl24  1  0.500  0.274  0.749  1.0
  Cl  Cl25  1  0.500  0.726  0.251  1.0
  Cl  Cl26  1  0.500  0.766  0.726  1.0
  Cl  Cl27  1  0.500  0.234  0.274  1.0
  Cl  Cl28  1  0.000  0.266  0.774  1.0
  Cl  Cl29  1  0.000  0.734  0.226  1.0
  Cl  Cl30  1  0.749  0.999  0.868  1.0
  Cl  Cl31  1  0.749  0.001  0.132  1.0
  Cl  Cl32  1  0.751  0.499  0.632  1.0
  Cl  Cl33  1  0.751  0.501  0.368  1.0
  Cl  Cl34  1  0.251  0.001  0.132  1.0
  Cl  Cl35  1  0.251  0.999  0.868  1.0
  Cl  Cl36  1  0.249  0.501  0.368  1.0
  Cl  Cl37  1  0.249  0.499  0.632  1.0
  Cl  Cl38  1  0.751  0.516  0.872  1.0
  Cl  Cl39  1  0.751  0.484  0.128  1.0
  Cl  Cl40  1  0.749  0.016  0.628  1.0
  Cl  Cl41  1  0.749  0.984  0.372  1.0
  Cl  Cl42  1  0.249  0.484  0.128  1.0
  Cl  Cl43  1  0.249  0.516  0.872  1.0
  Cl  Cl44  1  0.251  0.984  0.372  1.0
  Cl  Cl45  1  0.251  0.016  0.628  1.0
[/CIF]
.