The structure described by Mg2YTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Y(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. Y(1) is bonded to six equivalent S(2) atoms to form YS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Y(1), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_YMg2Ti3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.587
_cell_length_b   7.588
_cell_length_c   7.587
_cell_angle_alpha   58.207
_cell_angle_beta   58.206
_cell_angle_gamma   58.197
_symmetry_Int_Tables_number   1
_cell_volume   296.103
_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
  Y  Y0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.873  0.873  0.873  1.0
  Mg  Mg2  1  0.127  0.127  0.127  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  1.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.741  0.741  0.741  1.0
  S  S7  1  0.246  0.246  0.727  1.0
  S  S8  1  0.246  0.727  0.246  1.0
  S  S9  1  0.727  0.246  0.246  1.0
  S  S10  1  0.754  0.273  0.754  1.0
  S  S11  1  0.273  0.754  0.754  1.0
  S  S12  1  0.259  0.259  0.259  1.0
  S  S13  1  0.754  0.754  0.273  1.0
[/CIF]
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The structure described by Mg2YTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Y(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. Y(1) is bonded to six equivalent S(2) atoms to form YS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Y(1), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_YMg2Ti3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.587
_cell_length_b   7.588
_cell_length_c   7.587
_cell_angle_alpha   58.207
_cell_angle_beta   58.206
_cell_angle_gamma   58.197
_symmetry_Int_Tables_number   1
_cell_volume   296.103
_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
  Y  Y0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.873  0.873  0.873  1.0
  Mg  Mg2  1  0.127  0.127  0.127  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  1.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.741  0.741  0.741  1.0
  S  S7  1  0.246  0.246  0.727  1.0
  S  S8  1  0.246  0.727  0.246  1.0
  S  S9  1  0.727  0.246  0.246  1.0
  S  S10  1  0.754  0.273  0.754  1.0
  S  S11  1  0.273  0.754  0.754  1.0
  S  S12  1  0.259  0.259  0.259  1.0
  S  S13  1  0.754  0.754  0.273  1.0
[/CIF]
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