The compound described by TiS2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. Ti(1) is bonded to six equivalent S(1) atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 50°. S(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.411
_cell_length_b   5.436
_cell_length_c   6.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.670
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.500  0.747  0.156  1.0
  S  S3  1  0.500  0.253  0.844  1.0
  S  S4  1  0.000  0.247  0.344  1.0
  S  S5  1  0.000  0.753  0.656  1.0
[/CIF]
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The compound described by TiS2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. Ti(1) is bonded to six equivalent S(1) atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 50°. S(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.411
_cell_length_b   5.436
_cell_length_c   6.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.670
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.500  0.747  0.156  1.0
  S  S3  1  0.500  0.253  0.844  1.0
  S  S4  1  0.000  0.247  0.344  1.0
  S  S5  1  0.000  0.753  0.656  1.0
[/CIF]
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