The material described by Ca7(TiS2)8 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent S(1) atoms to form distorted CaS6 octahedra that share corners with twelve equivalent Ti(2)S6 octahedra, edges with six equivalent Ca(2)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ca site, Ca(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form 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 four equivalent Ca(2)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the third Ca site, Ca(3) is bonded to two equivalent S(4) and four equivalent S(2) 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 four equivalent Ca(3)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Ca(2)S6 octahedra, corners with six equivalent Ca(3)S6 octahedra, edges with six equivalent Ti(2)S6 octahedra, and  a faceface with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Ti site, Ti(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TiS6 octahedra that share corners with two equivalent Ca(1)S6 octahedra, corners with four equivalent Ca(2)S6 octahedra, corners with four equivalent Ca(3)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Ti(2)S6 octahedra,  a faceface with one Ca(2)S6 octahedra, and  a faceface with one Ca(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ti(1), and two equivalent Ti(2) atoms. In the second S site, S(2) is bonded to two equivalent Ca(3), one Ti(1), and two equivalent Ti(2) atoms to form distorted SCa2Ti3 trigonal bipyramids that share corners with six equivalent S(2)Ca2Ti3 trigonal bipyramids,  an edgeedge with one S(3)Ca3Ti3 pentagonal pyramid, and edges with two equivalent S(2)Ca2Ti3 trigonal bipyramids. In the third S site, S(3) is bonded to three equivalent Ca(2) and three equivalent Ti(2) atoms to form distorted SCa3Ti3 pentagonal pyramids that share corners with three equivalent S(3)Ca3Ti3 pentagonal pyramids and edges with three equivalent S(2)Ca2Ti3 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to three equivalent Ca(3) and three equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ca7(TiS2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.230
_cell_length_b   7.230
_cell_length_c   13.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   598.614
_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
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.500  0.000  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ca  Ca6  1  0.500  0.500  0.500  1.0
  Ti  Ti7  1  0.000  0.000  0.747  1.0
  Ti  Ti8  1  0.000  0.000  0.253  1.0
  Ti  Ti9  1  0.964  0.482  0.751  1.0
  Ti  Ti10  1  0.036  0.518  0.249  1.0
  Ti  Ti11  1  0.518  0.036  0.751  1.0
  Ti  Ti12  1  0.482  0.964  0.249  1.0
  Ti  Ti13  1  0.518  0.482  0.751  1.0
  Ti  Ti14  1  0.482  0.518  0.249  1.0
  S  S15  1  0.333  0.167  0.142  1.0
  S  S16  1  0.335  0.167  0.640  1.0
  S  S17  1  0.333  0.667  0.131  1.0
  S  S18  1  0.333  0.667  0.647  1.0
  S  S19  1  0.833  0.167  0.142  1.0
  S  S20  1  0.833  0.167  0.640  1.0
  S  S21  1  0.833  0.667  0.142  1.0
  S  S22  1  0.833  0.665  0.640  1.0
  S  S23  1  0.167  0.333  0.858  1.0
  S  S24  1  0.167  0.335  0.360  1.0
  S  S25  1  0.167  0.833  0.858  1.0
  S  S26  1  0.167  0.833  0.360  1.0
  S  S27  1  0.667  0.333  0.869  1.0
  S  S28  1  0.667  0.333  0.353  1.0
  S  S29  1  0.667  0.833  0.858  1.0
  S  S30  1  0.665  0.833  0.360  1.0
[/CIF]
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The material described by Ca7(TiS2)8 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent S(1) atoms to form distorted CaS6 octahedra that share corners with twelve equivalent Ti(2)S6 octahedra, edges with six equivalent Ca(2)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ca site, Ca(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form 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 four equivalent Ca(2)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the third Ca site, Ca(3) is bonded to two equivalent S(4) and four equivalent S(2) 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 four equivalent Ca(3)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Ca(2)S6 octahedra, corners with six equivalent Ca(3)S6 octahedra, edges with six equivalent Ti(2)S6 octahedra, and  a faceface with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Ti site, Ti(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TiS6 octahedra that share corners with two equivalent Ca(1)S6 octahedra, corners with four equivalent Ca(2)S6 octahedra, corners with four equivalent Ca(3)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Ti(2)S6 octahedra,  a faceface with one Ca(2)S6 octahedra, and  a faceface with one Ca(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ti(1), and two equivalent Ti(2) atoms. In the second S site, S(2) is bonded to two equivalent Ca(3), one Ti(1), and two equivalent Ti(2) atoms to form distorted SCa2Ti3 trigonal bipyramids that share corners with six equivalent S(2)Ca2Ti3 trigonal bipyramids,  an edgeedge with one S(3)Ca3Ti3 pentagonal pyramid, and edges with two equivalent S(2)Ca2Ti3 trigonal bipyramids. In the third S site, S(3) is bonded to three equivalent Ca(2) and three equivalent Ti(2) atoms to form distorted SCa3Ti3 pentagonal pyramids that share corners with three equivalent S(3)Ca3Ti3 pentagonal pyramids and edges with three equivalent S(2)Ca2Ti3 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to three equivalent Ca(3) and three equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ca7(TiS2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.230
_cell_length_b   7.230
_cell_length_c   13.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   598.614
_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
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.500  0.000  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ca  Ca6  1  0.500  0.500  0.500  1.0
  Ti  Ti7  1  0.000  0.000  0.747  1.0
  Ti  Ti8  1  0.000  0.000  0.253  1.0
  Ti  Ti9  1  0.964  0.482  0.751  1.0
  Ti  Ti10  1  0.036  0.518  0.249  1.0
  Ti  Ti11  1  0.518  0.036  0.751  1.0
  Ti  Ti12  1  0.482  0.964  0.249  1.0
  Ti  Ti13  1  0.518  0.482  0.751  1.0
  Ti  Ti14  1  0.482  0.518  0.249  1.0
  S  S15  1  0.333  0.167  0.142  1.0
  S  S16  1  0.335  0.167  0.640  1.0
  S  S17  1  0.333  0.667  0.131  1.0
  S  S18  1  0.333  0.667  0.647  1.0
  S  S19  1  0.833  0.167  0.142  1.0
  S  S20  1  0.833  0.167  0.640  1.0
  S  S21  1  0.833  0.667  0.142  1.0
  S  S22  1  0.833  0.665  0.640  1.0
  S  S23  1  0.167  0.333  0.858  1.0
  S  S24  1  0.167  0.335  0.360  1.0
  S  S25  1  0.167  0.833  0.858  1.0
  S  S26  1  0.167  0.833  0.360  1.0
  S  S27  1  0.667  0.333  0.869  1.0
  S  S28  1  0.667  0.333  0.353  1.0
  S  S29  1  0.667  0.833  0.858  1.0
  S  S30  1  0.665  0.833  0.360  1.0
[/CIF]
.