The material described by Ti2ZnS5 crystallizes in the orthorhombic Pmmn space group. Ti(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. Zn(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ti(1) and two equivalent Zn(1) atoms to form corner-sharing STi2Zn2 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Zn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2ZnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.837
_cell_length_b   6.010
_cell_length_c   14.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.057
_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
  Ti  Ti0  1  0.000  0.069  0.848  1.0
  Ti  Ti1  1  0.500  0.931  0.652  1.0
  Ti  Ti2  1  0.500  0.931  0.348  1.0
  Ti  Ti3  1  0.000  0.069  0.152  1.0
  Zn  Zn4  1  0.500  0.612  0.000  1.0
  Zn  Zn5  1  0.000  0.388  0.500  1.0
  S  S6  1  0.500  0.100  0.500  1.0
  S  S7  1  0.000  0.900  0.000  1.0
  S  S8  1  0.500  0.856  0.815  1.0
  S  S9  1  0.000  0.144  0.685  1.0
  S  S10  1  0.500  0.856  0.185  1.0
  S  S11  1  0.000  0.144  0.315  1.0
  S  S12  1  0.000  0.415  0.105  1.0
  S  S13  1  0.500  0.585  0.395  1.0
  S  S14  1  0.500  0.585  0.605  1.0
  S  S15  1  0.000  0.415  0.895  1.0
[/CIF]
.
The material described by Ti2ZnS5 crystallizes in the orthorhombic Pmmn space group. Ti(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. Zn(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ti(1) and two equivalent Zn(1) atoms to form corner-sharing STi2Zn2 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Zn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2ZnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.837
_cell_length_b   6.010
_cell_length_c   14.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.057
_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
  Ti  Ti0  1  0.000  0.069  0.848  1.0
  Ti  Ti1  1  0.500  0.931  0.652  1.0
  Ti  Ti2  1  0.500  0.931  0.348  1.0
  Ti  Ti3  1  0.000  0.069  0.152  1.0
  Zn  Zn4  1  0.500  0.612  0.000  1.0
  Zn  Zn5  1  0.000  0.388  0.500  1.0
  S  S6  1  0.500  0.100  0.500  1.0
  S  S7  1  0.000  0.900  0.000  1.0
  S  S8  1  0.500  0.856  0.815  1.0
  S  S9  1  0.000  0.144  0.685  1.0
  S  S10  1  0.500  0.856  0.185  1.0
  S  S11  1  0.000  0.144  0.315  1.0
  S  S12  1  0.000  0.415  0.105  1.0
  S  S13  1  0.500  0.585  0.395  1.0
  S  S14  1  0.500  0.585  0.605  1.0
  S  S15  1  0.000  0.415  0.895  1.0
[/CIF]
.