The material structure described by Y(TiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Y(1) is bonded to four equivalent S(1) atoms to form YS4 tetrahedra that share corners with twelve equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Y(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. S(1) is bonded in a rectangular see-saw-like geometry to one Y(1) and three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Y(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.670
_cell_length_b   7.670
_cell_length_c   7.670
_cell_angle_alpha   121.895
_cell_angle_beta   121.895
_cell_angle_gamma   86.748
_symmetry_Int_Tables_number   1
_cell_volume   309.358
_cell_formula_units_Z   2
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
  Y  Y0  1  0.500  0.500  0.000  1.0
  Y  Y1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.375  0.125  0.250  1.0
  Ti  Ti3  1  0.875  0.125  0.250  1.0
  Ti  Ti4  1  0.875  0.625  0.750  1.0
  Ti  Ti5  1  0.875  0.125  0.750  1.0
  S  S6  1  0.666  0.896  0.769  1.0
  S  S7  1  0.104  0.873  0.769  1.0
  S  S8  1  0.104  0.334  0.231  1.0
  S  S9  1  0.084  0.354  0.731  1.0
  S  S10  1  0.623  0.354  0.269  1.0
  S  S11  1  0.646  0.377  0.731  1.0
  S  S12  1  0.127  0.896  0.231  1.0
  S  S13  1  0.646  0.916  0.269  1.0
[/CIF]
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The material structure described by Y(TiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Y(1) is bonded to four equivalent S(1) atoms to form YS4 tetrahedra that share corners with twelve equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Y(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. S(1) is bonded in a rectangular see-saw-like geometry to one Y(1) and three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Y(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.670
_cell_length_b   7.670
_cell_length_c   7.670
_cell_angle_alpha   121.895
_cell_angle_beta   121.895
_cell_angle_gamma   86.748
_symmetry_Int_Tables_number   1
_cell_volume   309.358
_cell_formula_units_Z   2
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
  Y  Y0  1  0.500  0.500  0.000  1.0
  Y  Y1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.375  0.125  0.250  1.0
  Ti  Ti3  1  0.875  0.125  0.250  1.0
  Ti  Ti4  1  0.875  0.625  0.750  1.0
  Ti  Ti5  1  0.875  0.125  0.750  1.0
  S  S6  1  0.666  0.896  0.769  1.0
  S  S7  1  0.104  0.873  0.769  1.0
  S  S8  1  0.104  0.334  0.231  1.0
  S  S9  1  0.084  0.354  0.731  1.0
  S  S10  1  0.623  0.354  0.269  1.0
  S  S11  1  0.646  0.377  0.731  1.0
  S  S12  1  0.127  0.896  0.231  1.0
  S  S13  1  0.646  0.916  0.269  1.0
[/CIF]
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