The compound described by Li2TiS2O crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to two equivalent S(2), three equivalent S(1), and one O(1) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent S(1), three equivalent S(2), and one O(1) atom. Ti(1) is bonded to one S(1), one S(2), and two equivalent O(1) atoms to form distorted corner-sharing TiS2O2 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(2), three equivalent Li(1), and one Ti(1) atom to form a mixture of distorted edge and corner-sharing SLi5Ti octahedra. The corner-sharing octahedral tilt angles range from 4-61°. In the second S site, S(2) is bonded to two equivalent Li(1), three equivalent Li(2), and one Ti(1) atom to form a mixture of edge and corner-sharing SLi5Ti octahedra. The corner-sharing octahedral tilt angles range from 5-61°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Li2TiS2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.628
_cell_length_b   5.550
_cell_length_c   6.468
_cell_angle_alpha   65.749
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.311
_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
  Li  Li0  1  0.442  0.158  0.208  1.0
  Li  Li1  1  0.862  0.050  0.403  1.0
  Li  Li2  1  0.058  0.658  0.208  1.0
  Li  Li3  1  0.638  0.550  0.403  1.0
  Li  Li4  1  0.362  0.450  0.597  1.0
  Li  Li5  1  0.942  0.342  0.792  1.0
  Li  Li6  1  0.138  0.950  0.597  1.0
  Li  Li7  1  0.558  0.842  0.792  1.0
  Ti  Ti8  1  0.681  0.150  0.019  1.0
  Ti  Ti9  1  0.819  0.650  0.019  1.0
  Ti  Ti10  1  0.181  0.350  0.981  1.0
  Ti  Ti11  1  0.319  0.850  0.981  1.0
  S  S12  1  0.049  0.125  0.209  1.0
  S  S13  1  0.642  0.054  0.381  1.0
  S  S14  1  0.451  0.625  0.209  1.0
  S  S15  1  0.858  0.554  0.381  1.0
  S  S16  1  0.142  0.446  0.619  1.0
  S  S17  1  0.549  0.375  0.791  1.0
  S  S18  1  0.358  0.946  0.619  1.0
  S  S19  1  0.951  0.875  0.791  1.0
  O  O20  1  0.306  0.159  0.030  1.0
  O  O21  1  0.194  0.659  0.030  1.0
  O  O22  1  0.806  0.341  0.970  1.0
  O  O23  1  0.694  0.841  0.970  1.0
[/CIF]
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The compound described by Li2TiS2O crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to two equivalent S(2), three equivalent S(1), and one O(1) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent S(1), three equivalent S(2), and one O(1) atom. Ti(1) is bonded to one S(1), one S(2), and two equivalent O(1) atoms to form distorted corner-sharing TiS2O2 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(2), three equivalent Li(1), and one Ti(1) atom to form a mixture of distorted edge and corner-sharing SLi5Ti octahedra. The corner-sharing octahedral tilt angles range from 4-61°. In the second S site, S(2) is bonded to two equivalent Li(1), three equivalent Li(2), and one Ti(1) atom to form a mixture of edge and corner-sharing SLi5Ti octahedra. The corner-sharing octahedral tilt angles range from 5-61°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Li2TiS2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.628
_cell_length_b   5.550
_cell_length_c   6.468
_cell_angle_alpha   65.749
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.311
_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
  Li  Li0  1  0.442  0.158  0.208  1.0
  Li  Li1  1  0.862  0.050  0.403  1.0
  Li  Li2  1  0.058  0.658  0.208  1.0
  Li  Li3  1  0.638  0.550  0.403  1.0
  Li  Li4  1  0.362  0.450  0.597  1.0
  Li  Li5  1  0.942  0.342  0.792  1.0
  Li  Li6  1  0.138  0.950  0.597  1.0
  Li  Li7  1  0.558  0.842  0.792  1.0
  Ti  Ti8  1  0.681  0.150  0.019  1.0
  Ti  Ti9  1  0.819  0.650  0.019  1.0
  Ti  Ti10  1  0.181  0.350  0.981  1.0
  Ti  Ti11  1  0.319  0.850  0.981  1.0
  S  S12  1  0.049  0.125  0.209  1.0
  S  S13  1  0.642  0.054  0.381  1.0
  S  S14  1  0.451  0.625  0.209  1.0
  S  S15  1  0.858  0.554  0.381  1.0
  S  S16  1  0.142  0.446  0.619  1.0
  S  S17  1  0.549  0.375  0.791  1.0
  S  S18  1  0.358  0.946  0.619  1.0
  S  S19  1  0.951  0.875  0.791  1.0
  O  O20  1  0.306  0.159  0.030  1.0
  O  O21  1  0.194  0.659  0.030  1.0
  O  O22  1  0.806  0.341  0.970  1.0
  O  O23  1  0.694  0.841  0.970  1.0
[/CIF]
.