The compound described by Ca(TiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent Ti(1)S4 tetrahedra, edges with two equivalent Ca(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form TiS4 tetrahedra that share corners with six equivalent Ca(1)S6 octahedra and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. 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 corners with six equivalent Ti(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ca(1)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 rectangular see-saw-like geometry to two equivalent Ca(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.572
_cell_length_b   7.572
_cell_length_c   7.561
_cell_angle_alpha   119.445
_cell_angle_beta   121.609
_cell_angle_gamma   89.190
_symmetry_Int_Tables_number   1
_cell_volume   303.690
_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
  Ca  Ca0  1  0.000  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.375  0.625  0.750  1.0
  Ti  Ti3  1  0.625  0.375  0.250  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.742  0.760  0.519  1.0
  S  S7  1  0.741  0.223  0.981  1.0
  S  S8  1  0.251  0.233  0.018  1.0
  S  S9  1  0.258  0.240  0.481  1.0
  S  S10  1  0.285  0.767  0.518  1.0
  S  S11  1  0.259  0.777  0.019  1.0
  S  S12  1  0.715  0.233  0.482  1.0
  S  S13  1  0.749  0.767  0.982  1.0
[/CIF]
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The compound described by Ca(TiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent Ti(1)S4 tetrahedra, edges with two equivalent Ca(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form TiS4 tetrahedra that share corners with six equivalent Ca(1)S6 octahedra and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. 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 corners with six equivalent Ti(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ca(1)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 rectangular see-saw-like geometry to two equivalent Ca(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.572
_cell_length_b   7.572
_cell_length_c   7.561
_cell_angle_alpha   119.445
_cell_angle_beta   121.609
_cell_angle_gamma   89.190
_symmetry_Int_Tables_number   1
_cell_volume   303.690
_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
  Ca  Ca0  1  0.000  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.375  0.625  0.750  1.0
  Ti  Ti3  1  0.625  0.375  0.250  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.742  0.760  0.519  1.0
  S  S7  1  0.741  0.223  0.981  1.0
  S  S8  1  0.251  0.233  0.018  1.0
  S  S9  1  0.258  0.240  0.481  1.0
  S  S10  1  0.285  0.767  0.518  1.0
  S  S11  1  0.259  0.777  0.019  1.0
  S  S12  1  0.715  0.233  0.482  1.0
  S  S13  1  0.749  0.767  0.982  1.0
[/CIF]
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