The compound described by Ca(TiS2)4 crystallizes in the monoclinic C2/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 four equivalent Ti(2)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with four 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 46-47°. In the second Ti site, Ti(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form TiS6 octahedra that share corners with two equivalent Ca(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and  a faceface with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three 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 one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ca(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   9.033
_cell_angle_alpha   55.724
_cell_angle_beta   55.724
_cell_angle_gamma   60.040
_symmetry_Int_Tables_number   1
_cell_volume   280.139
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.757  0.243  0.000  1.0
  Ti  Ti2  1  0.243  0.757  0.000  1.0
  Ti  Ti3  1  0.243  0.243  0.008  1.0
  Ti  Ti4  1  0.757  0.757  0.992  1.0
  S  S5  1  0.979  0.480  0.210  1.0
  S  S6  1  0.480  0.979  0.210  1.0
  S  S7  1  0.483  0.483  0.203  1.0
  S  S8  1  0.978  0.978  0.211  1.0
  S  S9  1  0.022  0.022  0.789  1.0
  S  S10  1  0.517  0.517  0.797  1.0
  S  S11  1  0.520  0.021  0.790  1.0
  S  S12  1  0.021  0.520  0.790  1.0
[/CIF]
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The compound described by Ca(TiS2)4 crystallizes in the monoclinic C2/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 four equivalent Ti(2)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with four 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 46-47°. In the second Ti site, Ti(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form TiS6 octahedra that share corners with two equivalent Ca(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and  a faceface with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three 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 one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ca(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   9.033
_cell_angle_alpha   55.724
_cell_angle_beta   55.724
_cell_angle_gamma   60.040
_symmetry_Int_Tables_number   1
_cell_volume   280.139
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.757  0.243  0.000  1.0
  Ti  Ti2  1  0.243  0.757  0.000  1.0
  Ti  Ti3  1  0.243  0.243  0.008  1.0
  Ti  Ti4  1  0.757  0.757  0.992  1.0
  S  S5  1  0.979  0.480  0.210  1.0
  S  S6  1  0.480  0.979  0.210  1.0
  S  S7  1  0.483  0.483  0.203  1.0
  S  S8  1  0.978  0.978  0.211  1.0
  S  S9  1  0.022  0.022  0.789  1.0
  S  S10  1  0.517  0.517  0.797  1.0
  S  S11  1  0.520  0.021  0.790  1.0
  S  S12  1  0.021  0.520  0.790  1.0
[/CIF]
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