The crystal structure described by LiY2Ti2S2O5 crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Y(1) is bonded in a 9-coordinate geometry to five equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded to one S(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. S(1) is bonded to five equivalent Y(1) and one Ti(1) atom to form distorted SY5Ti pentagonal pyramids that share corners with four equivalent S(1)Y5Ti pentagonal pyramids, corners with six equivalent O(2)LiY2Ti2 trigonal bipyramids, edges with eight equivalent S(1)Y5Ti pentagonal pyramids, and faces with two equivalent O(2)LiY2Ti2 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Y(1), and two equivalent Ti(1) atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with six equivalent S(1)Y5Ti pentagonal pyramids, corners with five equivalent O(2)LiY2Ti2 trigonal bipyramids, and faces with two equivalent S(1)Y5Ti pentagonal pyramids. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiY2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.503
_cell_length_b   11.503
_cell_length_c   11.503
_cell_angle_alpha   160.686
_cell_angle_beta   160.170
_cell_angle_gamma   27.819
_symmetry_Int_Tables_number   1
_cell_volume   170.696
_cell_formula_units_Z   1
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  0.500  0.000  0.500  1.0
  Y  Y1  1  0.665  0.665  0.000  1.0
  Y  Y2  1  0.335  0.335  0.000  1.0
  Ti  Ti3  1  0.915  0.915  0.000  1.0
  Ti  Ti4  1  0.085  0.085  0.000  1.0
  S  S5  1  0.795  0.795  0.000  1.0
  S  S6  1  0.205  0.205  0.000  1.0
  O  O7  1  0.897  0.397  0.500  1.0
  O  O8  1  0.103  0.603  0.500  1.0
  O  O9  1  0.407  0.907  0.500  1.0
  O  O10  1  0.593  0.093  0.500  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by LiY2Ti2S2O5 crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Y(1) is bonded in a 9-coordinate geometry to five equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded to one S(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. S(1) is bonded to five equivalent Y(1) and one Ti(1) atom to form distorted SY5Ti pentagonal pyramids that share corners with four equivalent S(1)Y5Ti pentagonal pyramids, corners with six equivalent O(2)LiY2Ti2 trigonal bipyramids, edges with eight equivalent S(1)Y5Ti pentagonal pyramids, and faces with two equivalent O(2)LiY2Ti2 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Y(1), and two equivalent Ti(1) atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with six equivalent S(1)Y5Ti pentagonal pyramids, corners with five equivalent O(2)LiY2Ti2 trigonal bipyramids, and faces with two equivalent S(1)Y5Ti pentagonal pyramids. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiY2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.503
_cell_length_b   11.503
_cell_length_c   11.503
_cell_angle_alpha   160.686
_cell_angle_beta   160.170
_cell_angle_gamma   27.819
_symmetry_Int_Tables_number   1
_cell_volume   170.696
_cell_formula_units_Z   1
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  0.500  0.000  0.500  1.0
  Y  Y1  1  0.665  0.665  0.000  1.0
  Y  Y2  1  0.335  0.335  0.000  1.0
  Ti  Ti3  1  0.915  0.915  0.000  1.0
  Ti  Ti4  1  0.085  0.085  0.000  1.0
  S  S5  1  0.795  0.795  0.000  1.0
  S  S6  1  0.205  0.205  0.000  1.0
  O  O7  1  0.897  0.397  0.500  1.0
  O  O8  1  0.103  0.603  0.500  1.0
  O  O9  1  0.407  0.907  0.500  1.0
  O  O10  1  0.593  0.093  0.500  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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