The structure described by Ce3(SiS4)2I crystallizes in the monoclinic C2/c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), three equivalent S(3), and one I(1) atom. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), four equivalent S(4), and one I(1) atom. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ce(2), two equivalent Ce(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SCe3Si trigonal pyramids. In the second S site, S(2) is bonded to one Ce(2), two equivalent Ce(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SCe3Si trigonal pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three equivalent Ce(1) and one Si(1) atom. In the fourth S site, S(4) is bonded to one Ce(1), two equivalent Ce(2), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SCe3Si trigonal pyramids. I(1) is bonded in a distorted T-shaped geometry to one Ce(2) and two equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce3Si2S8I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   10.912
_cell_angle_alpha   82.901
_cell_angle_beta   82.901
_cell_angle_gamma   52.246
_symmetry_Int_Tables_number   1
_cell_volume   686.031
_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
  Ce  Ce0  1  0.077  0.321  0.819  1.0
  Ce  Ce1  1  0.405  0.595  0.750  1.0
  Ce  Ce2  1  0.923  0.679  0.181  1.0
  Ce  Ce3  1  0.679  0.923  0.681  1.0
  Ce  Ce4  1  0.595  0.405  0.250  1.0
  Ce  Ce5  1  0.321  0.077  0.319  1.0
  Si  Si6  1  0.623  0.697  0.970  1.0
  Si  Si7  1  0.697  0.623  0.470  1.0
  Si  Si8  1  0.303  0.377  0.530  1.0
  Si  Si9  1  0.377  0.303  0.030  1.0
  S  S10  1  0.600  0.111  0.148  1.0
  S  S11  1  0.250  0.450  0.339  1.0
  S  S12  1  0.750  0.550  0.661  1.0
  S  S13  1  0.713  0.850  0.414  1.0
  S  S14  1  0.277  0.585  0.043  1.0
  S  S15  1  0.287  0.150  0.586  1.0
  S  S16  1  0.450  0.250  0.839  1.0
  S  S17  1  0.585  0.277  0.543  1.0
  S  S18  1  0.850  0.713  0.914  1.0
  S  S19  1  0.889  0.400  0.352  1.0
  S  S20  1  0.400  0.889  0.852  1.0
  S  S21  1  0.550  0.750  0.161  1.0
  S  S22  1  0.723  0.415  0.957  1.0
  S  S23  1  0.111  0.600  0.648  1.0
  S  S24  1  0.415  0.723  0.457  1.0
  S  S25  1  0.150  0.287  0.086  1.0
  I  I26  1  0.986  0.014  0.750  1.0
  I  I27  1  0.014  0.986  0.250  1.0
[/CIF]
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The structure described by Ce3(SiS4)2I crystallizes in the monoclinic C2/c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), three equivalent S(3), and one I(1) atom. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), four equivalent S(4), and one I(1) atom. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ce(2), two equivalent Ce(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SCe3Si trigonal pyramids. In the second S site, S(2) is bonded to one Ce(2), two equivalent Ce(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SCe3Si trigonal pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three equivalent Ce(1) and one Si(1) atom. In the fourth S site, S(4) is bonded to one Ce(1), two equivalent Ce(2), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SCe3Si trigonal pyramids. I(1) is bonded in a distorted T-shaped geometry to one Ce(2) and two equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce3Si2S8I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   10.912
_cell_angle_alpha   82.901
_cell_angle_beta   82.901
_cell_angle_gamma   52.246
_symmetry_Int_Tables_number   1
_cell_volume   686.031
_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
  Ce  Ce0  1  0.077  0.321  0.819  1.0
  Ce  Ce1  1  0.405  0.595  0.750  1.0
  Ce  Ce2  1  0.923  0.679  0.181  1.0
  Ce  Ce3  1  0.679  0.923  0.681  1.0
  Ce  Ce4  1  0.595  0.405  0.250  1.0
  Ce  Ce5  1  0.321  0.077  0.319  1.0
  Si  Si6  1  0.623  0.697  0.970  1.0
  Si  Si7  1  0.697  0.623  0.470  1.0
  Si  Si8  1  0.303  0.377  0.530  1.0
  Si  Si9  1  0.377  0.303  0.030  1.0
  S  S10  1  0.600  0.111  0.148  1.0
  S  S11  1  0.250  0.450  0.339  1.0
  S  S12  1  0.750  0.550  0.661  1.0
  S  S13  1  0.713  0.850  0.414  1.0
  S  S14  1  0.277  0.585  0.043  1.0
  S  S15  1  0.287  0.150  0.586  1.0
  S  S16  1  0.450  0.250  0.839  1.0
  S  S17  1  0.585  0.277  0.543  1.0
  S  S18  1  0.850  0.713  0.914  1.0
  S  S19  1  0.889  0.400  0.352  1.0
  S  S20  1  0.400  0.889  0.852  1.0
  S  S21  1  0.550  0.750  0.161  1.0
  S  S22  1  0.723  0.415  0.957  1.0
  S  S23  1  0.111  0.600  0.648  1.0
  S  S24  1  0.415  0.723  0.457  1.0
  S  S25  1  0.150  0.287  0.086  1.0
  I  I26  1  0.986  0.014  0.750  1.0
  I  I27  1  0.014  0.986  0.250  1.0
[/CIF]
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