The compound described by TiOSO4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.342
_cell_length_b   7.342
_cell_length_c   9.463
_cell_angle_alpha   90.107
_cell_angle_beta   90.107
_cell_angle_gamma   139.097
_symmetry_Int_Tables_number   1
_cell_volume   333.974
_cell_formula_units_Z   4
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  0.588  0.412  0.250  1.0
  Ti  Ti1  1  0.412  0.588  0.750  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.643  0.859  0.068  1.0
  S  S5  1  0.141  0.357  0.432  1.0
  S  S6  1  0.357  0.141  0.932  1.0
  S  S7  1  0.859  0.643  0.568  1.0
  O  O8  1  0.838  0.141  0.414  1.0
  O  O9  1  0.859  0.162  0.086  1.0
  O  O10  1  0.162  0.859  0.586  1.0
  O  O11  1  0.141  0.838  0.914  1.0
  O  O12  1  0.343  0.205  0.077  1.0
  O  O13  1  0.795  0.657  0.423  1.0
  O  O14  1  0.657  0.795  0.923  1.0
  O  O15  1  0.205  0.343  0.577  1.0
  O  O16  1  0.692  0.755  0.171  1.0
  O  O17  1  0.245  0.308  0.329  1.0
  O  O18  1  0.308  0.245  0.829  1.0
  O  O19  1  0.755  0.692  0.671  1.0
  O  O20  1  0.468  0.127  0.343  1.0
  O  O21  1  0.873  0.532  0.157  1.0
  O  O22  1  0.532  0.873  0.657  1.0
  O  O23  1  0.127  0.468  0.843  1.0
  O  O24  1  0.369  0.739  0.092  1.0
  O  O25  1  0.261  0.631  0.408  1.0
  O  O26  1  0.631  0.261  0.908  1.0
  O  O27  1  0.739  0.369  0.592  1.0
[/CIF]
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The compound described by TiOSO4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.342
_cell_length_b   7.342
_cell_length_c   9.463
_cell_angle_alpha   90.107
_cell_angle_beta   90.107
_cell_angle_gamma   139.097
_symmetry_Int_Tables_number   1
_cell_volume   333.974
_cell_formula_units_Z   4
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  0.588  0.412  0.250  1.0
  Ti  Ti1  1  0.412  0.588  0.750  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.643  0.859  0.068  1.0
  S  S5  1  0.141  0.357  0.432  1.0
  S  S6  1  0.357  0.141  0.932  1.0
  S  S7  1  0.859  0.643  0.568  1.0
  O  O8  1  0.838  0.141  0.414  1.0
  O  O9  1  0.859  0.162  0.086  1.0
  O  O10  1  0.162  0.859  0.586  1.0
  O  O11  1  0.141  0.838  0.914  1.0
  O  O12  1  0.343  0.205  0.077  1.0
  O  O13  1  0.795  0.657  0.423  1.0
  O  O14  1  0.657  0.795  0.923  1.0
  O  O15  1  0.205  0.343  0.577  1.0
  O  O16  1  0.692  0.755  0.171  1.0
  O  O17  1  0.245  0.308  0.329  1.0
  O  O18  1  0.308  0.245  0.829  1.0
  O  O19  1  0.755  0.692  0.671  1.0
  O  O20  1  0.468  0.127  0.343  1.0
  O  O21  1  0.873  0.532  0.157  1.0
  O  O22  1  0.532  0.873  0.657  1.0
  O  O23  1  0.127  0.468  0.843  1.0
  O  O24  1  0.369  0.739  0.092  1.0
  O  O25  1  0.261  0.631  0.408  1.0
  O  O26  1  0.631  0.261  0.908  1.0
  O  O27  1  0.739  0.369  0.592  1.0
[/CIF]
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