The crystal structure described by TiOSO4 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) 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 octahedra are not tilted. S(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-27°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(1) and one S(1) atom. is represented by the CIF card [CIF]
data_TiSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.254
_cell_length_b   6.579
_cell_length_c   11.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.702
_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  0.250  0.843  0.057  1.0
  Ti  Ti1  1  0.750  0.343  0.443  1.0
  Ti  Ti2  1  0.250  0.657  0.557  1.0
  Ti  Ti3  1  0.750  0.157  0.943  1.0
  S  S4  1  0.250  0.476  0.845  1.0
  S  S5  1  0.750  0.524  0.155  1.0
  S  S6  1  0.750  0.976  0.655  1.0
  S  S7  1  0.250  0.024  0.345  1.0
  O  O8  1  0.250  0.672  0.909  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.250  0.979  0.215  1.0
  O  O11  1  0.250  0.828  0.409  1.0
  O  O12  1  0.020  0.363  0.874  1.0
  O  O13  1  0.480  0.137  0.374  1.0
  O  O14  1  0.980  0.637  0.126  1.0
  O  O15  1  0.750  0.328  0.091  1.0
  O  O16  1  0.520  0.637  0.126  1.0
  O  O17  1  0.750  0.021  0.785  1.0
  O  O18  1  0.000  0.000  0.000  1.0
  O  O19  1  0.750  0.479  0.285  1.0
  O  O20  1  0.750  0.172  0.591  1.0
  O  O21  1  0.520  0.863  0.626  1.0
  O  O22  1  0.020  0.137  0.374  1.0
  O  O23  1  0.980  0.863  0.626  1.0
  O  O24  1  0.480  0.363  0.874  1.0
  O  O25  1  0.500  0.000  0.000  1.0
  O  O26  1  0.000  0.500  0.500  1.0
  O  O27  1  0.250  0.521  0.715  1.0
[/CIF]
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The crystal structure described by TiOSO4 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) 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 octahedra are not tilted. S(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-27°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(1) and one S(1) atom. is represented by the CIF card [CIF]
data_TiSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.254
_cell_length_b   6.579
_cell_length_c   11.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.702
_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  0.250  0.843  0.057  1.0
  Ti  Ti1  1  0.750  0.343  0.443  1.0
  Ti  Ti2  1  0.250  0.657  0.557  1.0
  Ti  Ti3  1  0.750  0.157  0.943  1.0
  S  S4  1  0.250  0.476  0.845  1.0
  S  S5  1  0.750  0.524  0.155  1.0
  S  S6  1  0.750  0.976  0.655  1.0
  S  S7  1  0.250  0.024  0.345  1.0
  O  O8  1  0.250  0.672  0.909  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.250  0.979  0.215  1.0
  O  O11  1  0.250  0.828  0.409  1.0
  O  O12  1  0.020  0.363  0.874  1.0
  O  O13  1  0.480  0.137  0.374  1.0
  O  O14  1  0.980  0.637  0.126  1.0
  O  O15  1  0.750  0.328  0.091  1.0
  O  O16  1  0.520  0.637  0.126  1.0
  O  O17  1  0.750  0.021  0.785  1.0
  O  O18  1  0.000  0.000  0.000  1.0
  O  O19  1  0.750  0.479  0.285  1.0
  O  O20  1  0.750  0.172  0.591  1.0
  O  O21  1  0.520  0.863  0.626  1.0
  O  O22  1  0.020  0.137  0.374  1.0
  O  O23  1  0.980  0.863  0.626  1.0
  O  O24  1  0.480  0.363  0.874  1.0
  O  O25  1  0.500  0.000  0.000  1.0
  O  O26  1  0.000  0.500  0.500  1.0
  O  O27  1  0.250  0.521  0.715  1.0
[/CIF]
.