The compound described by Ca3(TiS2)4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted CaS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Ca(2)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second Ca site, Ca(2) 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, edges with four equivalent Ca(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. 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, corners with four equivalent Ca(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Ti(2)S6 octahedra, and faces with two equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. 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(2)S6 octahedra, corners with eight 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(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Ca(2), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing SCa2Ti3 trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded to two equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Ti3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca3(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.120
_cell_length_b   7.120
_cell_length_c   9.020
_cell_angle_alpha   54.283
_cell_angle_beta   54.283
_cell_angle_gamma   60.330
_symmetry_Int_Tables_number   1
_cell_volume   293.076
_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
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.779  0.221  0.000  1.0
  Ti  Ti4  1  0.221  0.779  0.000  1.0
  Ti  Ti5  1  0.239  0.239  0.006  1.0
  Ti  Ti6  1  0.761  0.761  0.994  1.0
  S  S7  1  0.974  0.479  0.215  1.0
  S  S8  1  0.479  0.974  0.215  1.0
  S  S9  1  0.478  0.478  0.209  1.0
  S  S10  1  0.970  0.970  0.233  1.0
  S  S11  1  0.030  0.030  0.767  1.0
  S  S12  1  0.522  0.522  0.791  1.0
  S  S13  1  0.521  0.026  0.785  1.0
  S  S14  1  0.026  0.521  0.785  1.0
[/CIF]
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The compound described by Ca3(TiS2)4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted CaS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Ca(2)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second Ca site, Ca(2) 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, edges with four equivalent Ca(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. 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, corners with four equivalent Ca(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Ti(2)S6 octahedra, and faces with two equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. 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(2)S6 octahedra, corners with eight 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(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Ca(2), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing SCa2Ti3 trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded to two equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Ti3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca3(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.120
_cell_length_b   7.120
_cell_length_c   9.020
_cell_angle_alpha   54.283
_cell_angle_beta   54.283
_cell_angle_gamma   60.330
_symmetry_Int_Tables_number   1
_cell_volume   293.076
_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
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.779  0.221  0.000  1.0
  Ti  Ti4  1  0.221  0.779  0.000  1.0
  Ti  Ti5  1  0.239  0.239  0.006  1.0
  Ti  Ti6  1  0.761  0.761  0.994  1.0
  S  S7  1  0.974  0.479  0.215  1.0
  S  S8  1  0.479  0.974  0.215  1.0
  S  S9  1  0.478  0.478  0.209  1.0
  S  S10  1  0.970  0.970  0.233  1.0
  S  S11  1  0.030  0.030  0.767  1.0
  S  S12  1  0.522  0.522  0.791  1.0
  S  S13  1  0.521  0.026  0.785  1.0
  S  S14  1  0.026  0.521  0.785  1.0
[/CIF]
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