The structure described by Ti2FeS4 crystallizes in the monoclinic C2/m 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 six equivalent Fe(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are two inequivalent S sites. In the first S site, S(2) is bonded to three equivalent Ti(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing STi3Fe2 square pyramids. In the second S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ti2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.362
_cell_length_b   5.908
_cell_length_c   6.642
_cell_angle_alpha   115.931
_cell_angle_beta   104.662
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.847
_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  0.745  0.755  0.490  1.0
  Ti  Ti1  1  0.255  0.245  0.510  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.119  0.794  0.237  1.0
  S  S4  1  0.881  0.206  0.763  1.0
  S  S5  1  0.624  0.291  0.247  1.0
  S  S6  1  0.376  0.709  0.753  1.0
[/CIF]
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The structure described by Ti2FeS4 crystallizes in the monoclinic C2/m 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 six equivalent Fe(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are two inequivalent S sites. In the first S site, S(2) is bonded to three equivalent Ti(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing STi3Fe2 square pyramids. In the second S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ti2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.362
_cell_length_b   5.908
_cell_length_c   6.642
_cell_angle_alpha   115.931
_cell_angle_beta   104.662
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.847
_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  0.745  0.755  0.490  1.0
  Ti  Ti1  1  0.255  0.245  0.510  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.119  0.794  0.237  1.0
  S  S4  1  0.881  0.206  0.763  1.0
  S  S5  1  0.624  0.291  0.247  1.0
  S  S6  1  0.376  0.709  0.753  1.0
[/CIF]
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