The crystal structure described by Ti4ZnS8 crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. Zn(1) is bonded to six equivalent S(1) atoms to form ZnS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti4ZnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.996
_cell_length_b   6.996
_cell_length_c   6.996
_cell_angle_alpha   60.386
_cell_angle_beta   60.386
_cell_angle_gamma   60.386
_symmetry_Int_Tables_number   1
_cell_volume   244.249
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.748  0.257  0.748  1.0
  S  S6  1  0.748  0.748  0.257  1.0
  S  S7  1  0.257  0.748  0.748  1.0
  S  S8  1  0.746  0.746  0.746  1.0
  S  S9  1  0.254  0.254  0.254  1.0
  S  S10  1  0.252  0.252  0.743  1.0
  S  S11  1  0.743  0.252  0.252  1.0
  S  S12  1  0.252  0.743  0.252  1.0
[/CIF]
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The crystal structure described by Ti4ZnS8 crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. Zn(1) is bonded to six equivalent S(1) atoms to form ZnS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti4ZnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.996
_cell_length_b   6.996
_cell_length_c   6.996
_cell_angle_alpha   60.386
_cell_angle_beta   60.386
_cell_angle_gamma   60.386
_symmetry_Int_Tables_number   1
_cell_volume   244.249
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.748  0.257  0.748  1.0
  S  S6  1  0.748  0.748  0.257  1.0
  S  S7  1  0.257  0.748  0.748  1.0
  S  S8  1  0.746  0.746  0.746  1.0
  S  S9  1  0.254  0.254  0.254  1.0
  S  S10  1  0.252  0.252  0.743  1.0
  S  S11  1  0.743  0.252  0.252  1.0
  S  S12  1  0.252  0.743  0.252  1.0
[/CIF]
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