The crystal structure described by Cd4SiS6 crystallizes in the monoclinic Cc space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(4)S4 tetrahedra, and corners with two equivalent Cd(3)S4 trigonal pyramids. In the second Cd site, Cd(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(4)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(1)S4 tetrahedra, and corners with three equivalent Cd(3)S4 trigonal pyramids. In the third Cd site, Cd(3) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form distorted CdS4 trigonal pyramids that share corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, and corners with three equivalent Cd(4)S4 tetrahedra. In the fourth Cd site, Cd(4) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(1)S4 tetrahedra, and corners with three equivalent Cd(3)S4 trigonal pyramids. Si(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form SiS4 tetrahedra that share corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(4)S4 tetrahedra, and corners with two equivalent Cd(3)S4 trigonal pyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(3), and one Si(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(4), and one Si(1) atom. In the third S site, S(3) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one Si(1) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Cd(3), one Cd(4), and one Si(1) atom. In the sixth S site, S(6) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. is represented by the CIF card [CIF]
data_Cd4SiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.245
_cell_length_b   7.245
_cell_length_c   12.615
_cell_angle_alpha   72.211
_cell_angle_beta   72.211
_cell_angle_gamma   59.469
_symmetry_Int_Tables_number   1
_cell_volume   533.873
_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
  Cd  Cd0  1  0.633  0.422  0.689  1.0
  Cd  Cd1  1  0.422  0.633  0.189  1.0
  Cd  Cd2  1  0.258  0.109  0.692  1.0
  Cd  Cd3  1  0.109  0.258  0.192  1.0
  Cd  Cd4  1  0.015  0.618  0.848  1.0
  Cd  Cd5  1  0.618  0.015  0.348  1.0
  Cd  Cd6  1  0.113  0.892  0.499  1.0
  Cd  Cd7  1  0.892  0.113  0.999  1.0
  Si  Si8  1  0.025  0.479  0.437  1.0
  Si  Si9  1  0.479  0.025  0.937  1.0
  S  S10  1  0.306  0.336  0.986  1.0
  S  S11  1  0.336  0.306  0.486  1.0
  S  S12  1  0.834  0.310  0.491  1.0
  S  S13  1  0.310  0.834  0.991  1.0
  S  S14  1  0.903  0.363  0.806  1.0
  S  S15  1  0.363  0.903  0.306  1.0
  S  S16  1  0.589  0.058  0.758  1.0
  S  S17  1  0.058  0.589  0.258  1.0
  S  S18  1  0.767  0.830  0.012  1.0
  S  S19  1  0.830  0.767  0.512  1.0
  S  S20  1  0.755  0.258  0.185  1.0
  S  S21  1  0.258  0.755  0.685  1.0
[/CIF]
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The crystal structure described by Cd4SiS6 crystallizes in the monoclinic Cc space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(4)S4 tetrahedra, and corners with two equivalent Cd(3)S4 trigonal pyramids. In the second Cd site, Cd(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(4)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(1)S4 tetrahedra, and corners with three equivalent Cd(3)S4 trigonal pyramids. In the third Cd site, Cd(3) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form distorted CdS4 trigonal pyramids that share corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, and corners with three equivalent Cd(4)S4 tetrahedra. In the fourth Cd site, Cd(4) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(1)S4 tetrahedra, and corners with three equivalent Cd(3)S4 trigonal pyramids. Si(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form SiS4 tetrahedra that share corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(4)S4 tetrahedra, and corners with two equivalent Cd(3)S4 trigonal pyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(3), and one Si(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(4), and one Si(1) atom. In the third S site, S(3) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one Si(1) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Cd(3), one Cd(4), and one Si(1) atom. In the sixth S site, S(6) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. is represented by the CIF card [CIF]
data_Cd4SiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.245
_cell_length_b   7.245
_cell_length_c   12.615
_cell_angle_alpha   72.211
_cell_angle_beta   72.211
_cell_angle_gamma   59.469
_symmetry_Int_Tables_number   1
_cell_volume   533.873
_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
  Cd  Cd0  1  0.633  0.422  0.689  1.0
  Cd  Cd1  1  0.422  0.633  0.189  1.0
  Cd  Cd2  1  0.258  0.109  0.692  1.0
  Cd  Cd3  1  0.109  0.258  0.192  1.0
  Cd  Cd4  1  0.015  0.618  0.848  1.0
  Cd  Cd5  1  0.618  0.015  0.348  1.0
  Cd  Cd6  1  0.113  0.892  0.499  1.0
  Cd  Cd7  1  0.892  0.113  0.999  1.0
  Si  Si8  1  0.025  0.479  0.437  1.0
  Si  Si9  1  0.479  0.025  0.937  1.0
  S  S10  1  0.306  0.336  0.986  1.0
  S  S11  1  0.336  0.306  0.486  1.0
  S  S12  1  0.834  0.310  0.491  1.0
  S  S13  1  0.310  0.834  0.991  1.0
  S  S14  1  0.903  0.363  0.806  1.0
  S  S15  1  0.363  0.903  0.306  1.0
  S  S16  1  0.589  0.058  0.758  1.0
  S  S17  1  0.058  0.589  0.258  1.0
  S  S18  1  0.767  0.830  0.012  1.0
  S  S19  1  0.830  0.767  0.512  1.0
  S  S20  1  0.755  0.258  0.185  1.0
  S  S21  1  0.258  0.755  0.685  1.0
[/CIF]
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