The structure described by Ti4GaS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with three equivalent Ga(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. Ga(1) is bonded to four equivalent S(2) atoms to form GaS4 tetrahedra that share corners with twelve equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the second S site, S(2) is bonded to three equivalent Ti(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing STi3Ga tetrahedra. is represented by the CIF file [CIF]
data_Ti4GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.072
_cell_length_b   7.072
_cell_length_c   7.072
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   250.145
_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
  Ti  Ti0  1  0.613  0.613  0.162  1.0
  Ti  Ti1  1  0.613  0.162  0.613  1.0
  Ti  Ti2  1  0.162  0.613  0.613  1.0
  Ti  Ti3  1  0.613  0.613  0.613  1.0
  Ga  Ga4  1  1.000  1.000  0.000  1.0
  S  S5  1  0.376  0.376  0.873  1.0
  S  S6  1  0.376  0.873  0.376  1.0
  S  S7  1  0.873  0.376  0.376  1.0
  S  S8  1  0.376  0.376  0.376  1.0
  S  S9  1  0.867  0.867  0.398  1.0
  S  S10  1  0.867  0.398  0.867  1.0
  S  S11  1  0.398  0.867  0.867  1.0
  S  S12  1  0.867  0.867  0.867  1.0
[/CIF]
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The structure described by Ti4GaS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with three equivalent Ga(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. Ga(1) is bonded to four equivalent S(2) atoms to form GaS4 tetrahedra that share corners with twelve equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the second S site, S(2) is bonded to three equivalent Ti(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing STi3Ga tetrahedra. is represented by the CIF file [CIF]
data_Ti4GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.072
_cell_length_b   7.072
_cell_length_c   7.072
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   250.145
_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
  Ti  Ti0  1  0.613  0.613  0.162  1.0
  Ti  Ti1  1  0.613  0.162  0.613  1.0
  Ti  Ti2  1  0.162  0.613  0.613  1.0
  Ti  Ti3  1  0.613  0.613  0.613  1.0
  Ga  Ga4  1  1.000  1.000  0.000  1.0
  S  S5  1  0.376  0.376  0.873  1.0
  S  S6  1  0.376  0.873  0.376  1.0
  S  S7  1  0.873  0.376  0.376  1.0
  S  S8  1  0.376  0.376  0.376  1.0
  S  S9  1  0.867  0.867  0.398  1.0
  S  S10  1  0.867  0.398  0.867  1.0
  S  S11  1  0.398  0.867  0.867  1.0
  S  S12  1  0.867  0.867  0.867  1.0
[/CIF]
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