The crystal structure described by TiSOCl6 is alpha oxygen structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti(1) is bonded in a 4-coordinate geometry to one O(1), one Cl(1), one Cl(4), one Cl(5), and one Cl(6) atom. S(1) is bonded in a 3-coordinate geometry to one O(1), one Cl(2), and one Cl(3) atom. O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ti(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one S(1) and one Cl(3) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one S(1) and one Cl(2) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ti(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Ti(1) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Ti(1) atom. is represented by the CIF file [CIF]
data_TiSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.632
_cell_length_b   8.189
_cell_length_c   11.225
_cell_angle_alpha   108.504
_cell_angle_beta   91.382
_cell_angle_gamma   113.716
_symmetry_Int_Tables_number   1
_cell_volume   521.137
_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  0.073  0.910  0.858  1.0
  Ti  Ti1  1  0.927  0.090  0.142  1.0
  S  S2  1  0.055  0.724  0.300  1.0
  S  S3  1  0.945  0.276  0.700  1.0
  Cl  Cl4  1  0.805  0.694  0.808  1.0
  Cl  Cl5  1  0.734  0.499  0.327  1.0
  Cl  Cl6  1  0.970  0.746  0.483  1.0
  Cl  Cl7  1  0.745  0.831  0.060  1.0
  Cl  Cl8  1  0.030  0.254  0.517  1.0
  Cl  Cl9  1  0.633  0.932  0.333  1.0
  Cl  Cl10  1  0.195  0.306  0.192  1.0
  Cl  Cl11  1  0.367  0.068  0.667  1.0
  Cl  Cl12  1  0.255  0.169  0.940  1.0
  Cl  Cl13  1  0.781  0.258  0.061  1.0
  Cl  Cl14  1  0.266  0.501  0.673  1.0
  Cl  Cl15  1  0.219  0.742  0.939  1.0
  O  O16  1  0.917  0.108  0.787  1.0
  O  O17  1  0.083  0.892  0.213  1.0
[/CIF]
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The crystal structure described by TiSOCl6 is alpha oxygen structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti(1) is bonded in a 4-coordinate geometry to one O(1), one Cl(1), one Cl(4), one Cl(5), and one Cl(6) atom. S(1) is bonded in a 3-coordinate geometry to one O(1), one Cl(2), and one Cl(3) atom. O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ti(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one S(1) and one Cl(3) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one S(1) and one Cl(2) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ti(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Ti(1) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Ti(1) atom. is represented by the CIF file [CIF]
data_TiSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.632
_cell_length_b   8.189
_cell_length_c   11.225
_cell_angle_alpha   108.504
_cell_angle_beta   91.382
_cell_angle_gamma   113.716
_symmetry_Int_Tables_number   1
_cell_volume   521.137
_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  0.073  0.910  0.858  1.0
  Ti  Ti1  1  0.927  0.090  0.142  1.0
  S  S2  1  0.055  0.724  0.300  1.0
  S  S3  1  0.945  0.276  0.700  1.0
  Cl  Cl4  1  0.805  0.694  0.808  1.0
  Cl  Cl5  1  0.734  0.499  0.327  1.0
  Cl  Cl6  1  0.970  0.746  0.483  1.0
  Cl  Cl7  1  0.745  0.831  0.060  1.0
  Cl  Cl8  1  0.030  0.254  0.517  1.0
  Cl  Cl9  1  0.633  0.932  0.333  1.0
  Cl  Cl10  1  0.195  0.306  0.192  1.0
  Cl  Cl11  1  0.367  0.068  0.667  1.0
  Cl  Cl12  1  0.255  0.169  0.940  1.0
  Cl  Cl13  1  0.781  0.258  0.061  1.0
  Cl  Cl14  1  0.266  0.501  0.673  1.0
  Cl  Cl15  1  0.219  0.742  0.939  1.0
  O  O16  1  0.917  0.108  0.787  1.0
  O  O17  1  0.083  0.892  0.213  1.0
[/CIF]
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