The material structure described by TiSF crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form TiS6 octahedra that share corners with four equivalent Ti(2)S2F6 hexagonal bipyramids and edges with four equivalent Ti(1)S6 octahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one F(3), two equivalent F(2), and three equivalent F(1) atoms to form distorted TiS2F6 hexagonal bipyramids that share corners with four equivalent Ti(1)S6 octahedra and edges with four equivalent Ti(2)S2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 53-57°. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), one F(2), and two equivalent F(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(2) and three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(3) atoms. There are three inequivalent F sites. In the first F site, F(3) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Ti(3) atoms. In the second F site, F(1) is bonded in a trigonal planar geometry to three equivalent Ti(2) atoms. In the third F site, F(2) is bonded in a trigonal planar geometry to one Ti(3) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.602
_cell_length_b   9.000
_cell_length_c   16.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.916
_cell_formula_units_Z   12
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  0.750  0.919  0.080  1.0
  Ti  Ti1  1  0.750  0.419  0.420  1.0
  Ti  Ti2  1  0.250  0.081  0.920  1.0
  Ti  Ti3  1  0.250  0.581  0.580  1.0
  Ti  Ti4  1  0.750  0.920  0.416  1.0
  Ti  Ti5  1  0.750  0.420  0.084  1.0
  Ti  Ti6  1  0.250  0.080  0.584  1.0
  Ti  Ti7  1  0.250  0.580  0.916  1.0
  Ti  Ti8  1  0.750  0.728  0.740  1.0
  Ti  Ti9  1  0.750  0.228  0.760  1.0
  Ti  Ti10  1  0.250  0.272  0.260  1.0
  Ti  Ti11  1  0.250  0.772  0.240  1.0
  S  S12  1  0.750  0.677  0.149  1.0
  S  S13  1  0.750  0.177  0.351  1.0
  S  S14  1  0.250  0.323  0.851  1.0
  S  S15  1  0.250  0.823  0.649  1.0
  S  S16  1  0.750  0.664  0.486  1.0
  S  S17  1  0.750  0.164  0.014  1.0
  S  S18  1  0.250  0.336  0.514  1.0
  S  S19  1  0.250  0.836  0.986  1.0
  S  S20  1  0.750  0.993  0.827  1.0
  S  S21  1  0.750  0.493  0.673  1.0
  S  S22  1  0.250  0.007  0.173  1.0
  S  S23  1  0.250  0.507  0.327  1.0
  F  F24  1  0.750  0.066  0.519  1.0
  F  F25  1  0.750  0.566  0.981  1.0
  F  F26  1  0.250  0.934  0.481  1.0
  F  F27  1  0.250  0.434  0.019  1.0
  F  F28  1  0.750  0.093  0.654  1.0
  F  F29  1  0.750  0.593  0.846  1.0
  F  F30  1  0.250  0.907  0.346  1.0
  F  F31  1  0.250  0.407  0.154  1.0
  F  F32  1  0.750  0.776  0.303  1.0
  F  F33  1  0.750  0.276  0.197  1.0
  F  F34  1  0.250  0.224  0.697  1.0
  F  F35  1  0.250  0.724  0.803  1.0
[/CIF]
.
The material structure described by TiSF crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form TiS6 octahedra that share corners with four equivalent Ti(2)S2F6 hexagonal bipyramids and edges with four equivalent Ti(1)S6 octahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one F(3), two equivalent F(2), and three equivalent F(1) atoms to form distorted TiS2F6 hexagonal bipyramids that share corners with four equivalent Ti(1)S6 octahedra and edges with four equivalent Ti(2)S2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 53-57°. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), one F(2), and two equivalent F(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(2) and three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(3) atoms. There are three inequivalent F sites. In the first F site, F(3) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Ti(3) atoms. In the second F site, F(1) is bonded in a trigonal planar geometry to three equivalent Ti(2) atoms. In the third F site, F(2) is bonded in a trigonal planar geometry to one Ti(3) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.602
_cell_length_b   9.000
_cell_length_c   16.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.916
_cell_formula_units_Z   12
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  0.750  0.919  0.080  1.0
  Ti  Ti1  1  0.750  0.419  0.420  1.0
  Ti  Ti2  1  0.250  0.081  0.920  1.0
  Ti  Ti3  1  0.250  0.581  0.580  1.0
  Ti  Ti4  1  0.750  0.920  0.416  1.0
  Ti  Ti5  1  0.750  0.420  0.084  1.0
  Ti  Ti6  1  0.250  0.080  0.584  1.0
  Ti  Ti7  1  0.250  0.580  0.916  1.0
  Ti  Ti8  1  0.750  0.728  0.740  1.0
  Ti  Ti9  1  0.750  0.228  0.760  1.0
  Ti  Ti10  1  0.250  0.272  0.260  1.0
  Ti  Ti11  1  0.250  0.772  0.240  1.0
  S  S12  1  0.750  0.677  0.149  1.0
  S  S13  1  0.750  0.177  0.351  1.0
  S  S14  1  0.250  0.323  0.851  1.0
  S  S15  1  0.250  0.823  0.649  1.0
  S  S16  1  0.750  0.664  0.486  1.0
  S  S17  1  0.750  0.164  0.014  1.0
  S  S18  1  0.250  0.336  0.514  1.0
  S  S19  1  0.250  0.836  0.986  1.0
  S  S20  1  0.750  0.993  0.827  1.0
  S  S21  1  0.750  0.493  0.673  1.0
  S  S22  1  0.250  0.007  0.173  1.0
  S  S23  1  0.250  0.507  0.327  1.0
  F  F24  1  0.750  0.066  0.519  1.0
  F  F25  1  0.750  0.566  0.981  1.0
  F  F26  1  0.250  0.934  0.481  1.0
  F  F27  1  0.250  0.434  0.019  1.0
  F  F28  1  0.750  0.093  0.654  1.0
  F  F29  1  0.750  0.593  0.846  1.0
  F  F30  1  0.250  0.907  0.346  1.0
  F  F31  1  0.250  0.407  0.154  1.0
  F  F32  1  0.750  0.776  0.303  1.0
  F  F33  1  0.750  0.276  0.197  1.0
  F  F34  1  0.250  0.224  0.697  1.0
  F  F35  1  0.250  0.724  0.803  1.0
[/CIF]
.