The compound described by Ca(TiS2)2 crystallizes in the monoclinic P2/m space group. Ca(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted CaS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-8°. 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 corners with six equivalent Ca(1)S6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-8°. 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 edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing SCa2Ti3 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ti(1), and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ca(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.561
_cell_length_b   5.962
_cell_length_c   6.944
_cell_angle_alpha   72.731
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.790
_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  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.500  0.764  0.219  1.0
  S  S4  1  0.000  0.259  0.214  1.0
  S  S5  1  0.500  0.236  0.781  1.0
  S  S6  1  0.000  0.741  0.786  1.0
[/CIF]
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The compound described by Ca(TiS2)2 crystallizes in the monoclinic P2/m space group. Ca(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted CaS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-8°. 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 corners with six equivalent Ca(1)S6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-8°. 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 edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing SCa2Ti3 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ti(1), and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ca(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.561
_cell_length_b   5.962
_cell_length_c   6.944
_cell_angle_alpha   72.731
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.790
_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  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.500  0.764  0.219  1.0
  S  S4  1  0.000  0.259  0.214  1.0
  S  S5  1  0.500  0.236  0.781  1.0
  S  S6  1  0.000  0.741  0.786  1.0
[/CIF]
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