The material described by Ti2ZnS4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) 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 four equivalent Ti(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Zn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZnS6 octahedra that share corners with six equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. 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(2), two equivalent Ti(1), and one Zn(1) atom. In the second S site, S(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms to form a mixture of corner and edge-sharing STi3Zn2 square pyramids. is represented by the CIF card [CIF]
data_Ti2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.061
_cell_length_b   7.061
_cell_length_c   7.061
_cell_angle_alpha   119.923
_cell_angle_beta   119.032
_cell_angle_gamma   90.909
_symmetry_Int_Tables_number   1
_cell_volume   250.889
_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  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Zn  Zn4  1  0.500  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.749  0.258  0.008  1.0
  S  S7  1  0.244  0.749  0.496  1.0
  S  S8  1  0.749  0.741  0.492  1.0
  S  S9  1  0.247  0.251  0.996  1.0
  S  S10  1  0.251  0.259  0.508  1.0
  S  S11  1  0.756  0.251  0.504  1.0
  S  S12  1  0.753  0.749  0.004  1.0
  S  S13  1  0.251  0.742  0.992  1.0
[/CIF]
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The material described by Ti2ZnS4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) 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 four equivalent Ti(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Zn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZnS6 octahedra that share corners with six equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. 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(2), two equivalent Ti(1), and one Zn(1) atom. In the second S site, S(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms to form a mixture of corner and edge-sharing STi3Zn2 square pyramids. is represented by the CIF card [CIF]
data_Ti2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.061
_cell_length_b   7.061
_cell_length_c   7.061
_cell_angle_alpha   119.923
_cell_angle_beta   119.032
_cell_angle_gamma   90.909
_symmetry_Int_Tables_number   1
_cell_volume   250.889
_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  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Zn  Zn4  1  0.500  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.749  0.258  0.008  1.0
  S  S7  1  0.244  0.749  0.496  1.0
  S  S8  1  0.749  0.741  0.492  1.0
  S  S9  1  0.247  0.251  0.996  1.0
  S  S10  1  0.251  0.259  0.508  1.0
  S  S11  1  0.756  0.251  0.504  1.0
  S  S12  1  0.753  0.749  0.004  1.0
  S  S13  1  0.251  0.742  0.992  1.0
[/CIF]
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