The material described by Ca(TiS2)4 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 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 4°. 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 Ca(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. 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 Ca(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ti(1), and two equivalent Ti(2) atoms. 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 card [CIF]
data_Ca(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.132
_cell_length_b   7.132
_cell_length_c   7.132
_cell_angle_alpha   61.182
_cell_angle_beta   61.182
_cell_angle_gamma   61.182
_symmetry_Int_Tables_number   1
_cell_volume   263.353
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.738  0.273  0.738  1.0
  S  S6  1  0.738  0.738  0.273  1.0
  S  S7  1  0.273  0.738  0.738  1.0
  S  S8  1  0.743  0.743  0.743  1.0
  S  S9  1  0.257  0.257  0.257  1.0
  S  S10  1  0.262  0.262  0.727  1.0
  S  S11  1  0.727  0.262  0.262  1.0
  S  S12  1  0.262  0.727  0.262  1.0
[/CIF]
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The material described by Ca(TiS2)4 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 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 4°. 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 Ca(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. 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 Ca(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ti(1), and two equivalent Ti(2) atoms. 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 card [CIF]
data_Ca(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.132
_cell_length_b   7.132
_cell_length_c   7.132
_cell_angle_alpha   61.182
_cell_angle_beta   61.182
_cell_angle_gamma   61.182
_symmetry_Int_Tables_number   1
_cell_volume   263.353
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.738  0.273  0.738  1.0
  S  S6  1  0.738  0.738  0.273  1.0
  S  S7  1  0.273  0.738  0.738  1.0
  S  S8  1  0.743  0.743  0.743  1.0
  S  S9  1  0.257  0.257  0.257  1.0
  S  S10  1  0.262  0.262  0.727  1.0
  S  S11  1  0.727  0.262  0.262  1.0
  S  S12  1  0.262  0.727  0.262  1.0
[/CIF]
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