The compound described by Nd3Si2S8I crystallizes in the monoclinic C2/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(3), four equivalent S(4), and one I(1) atom. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(3), three equivalent S(2), 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 Nd(1), two equivalent Nd(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nd(2) and one Si(1) atom. In the third S site, S(3) is bonded to one Nd(1), two equivalent Nd(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. In the fourth S site, S(4) is bonded to one Nd(2), two equivalent Nd(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. I(1) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Nd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3Si2S8I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.927
_cell_length_b   8.927
_cell_length_c   10.883
_cell_angle_alpha   82.686
_cell_angle_beta   82.686
_cell_angle_gamma   52.306
_symmetry_Int_Tables_number   1
_cell_volume   679.252
_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
  Nd  Nd0  1  0.400  0.600  0.750  1.0
  Nd  Nd1  1  0.677  0.924  0.681  1.0
  Nd  Nd2  1  0.924  0.677  0.181  1.0
  Nd  Nd3  1  0.076  0.323  0.819  1.0
  Nd  Nd4  1  0.323  0.076  0.319  1.0
  Nd  Nd5  1  0.600  0.400  0.250  1.0
  Si  Si6  1  0.697  0.622  0.471  1.0
  Si  Si7  1  0.378  0.303  0.029  1.0
  Si  Si8  1  0.622  0.697  0.971  1.0
  Si  Si9  1  0.303  0.378  0.529  1.0
  S  S10  1  0.551  0.748  0.163  1.0
  S  S11  1  0.713  0.851  0.414  1.0
  S  S12  1  0.748  0.551  0.663  1.0
  S  S13  1  0.890  0.399  0.353  1.0
  S  S14  1  0.252  0.449  0.337  1.0
  S  S15  1  0.413  0.723  0.458  1.0
  S  S16  1  0.110  0.601  0.647  1.0
  S  S17  1  0.851  0.713  0.914  1.0
  S  S18  1  0.449  0.252  0.837  1.0
  S  S19  1  0.149  0.287  0.086  1.0
  S  S20  1  0.587  0.277  0.542  1.0
  S  S21  1  0.723  0.413  0.958  1.0
  S  S22  1  0.601  0.110  0.147  1.0
  S  S23  1  0.399  0.890  0.853  1.0
  S  S24  1  0.287  0.149  0.586  1.0
  S  S25  1  0.277  0.587  0.042  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 compound described by Nd3Si2S8I crystallizes in the monoclinic C2/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(3), four equivalent S(4), and one I(1) atom. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(3), three equivalent S(2), 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 Nd(1), two equivalent Nd(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nd(2) and one Si(1) atom. In the third S site, S(3) is bonded to one Nd(1), two equivalent Nd(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. In the fourth S site, S(4) is bonded to one Nd(2), two equivalent Nd(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. I(1) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Nd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3Si2S8I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.927
_cell_length_b   8.927
_cell_length_c   10.883
_cell_angle_alpha   82.686
_cell_angle_beta   82.686
_cell_angle_gamma   52.306
_symmetry_Int_Tables_number   1
_cell_volume   679.252
_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
  Nd  Nd0  1  0.400  0.600  0.750  1.0
  Nd  Nd1  1  0.677  0.924  0.681  1.0
  Nd  Nd2  1  0.924  0.677  0.181  1.0
  Nd  Nd3  1  0.076  0.323  0.819  1.0
  Nd  Nd4  1  0.323  0.076  0.319  1.0
  Nd  Nd5  1  0.600  0.400  0.250  1.0
  Si  Si6  1  0.697  0.622  0.471  1.0
  Si  Si7  1  0.378  0.303  0.029  1.0
  Si  Si8  1  0.622  0.697  0.971  1.0
  Si  Si9  1  0.303  0.378  0.529  1.0
  S  S10  1  0.551  0.748  0.163  1.0
  S  S11  1  0.713  0.851  0.414  1.0
  S  S12  1  0.748  0.551  0.663  1.0
  S  S13  1  0.890  0.399  0.353  1.0
  S  S14  1  0.252  0.449  0.337  1.0
  S  S15  1  0.413  0.723  0.458  1.0
  S  S16  1  0.110  0.601  0.647  1.0
  S  S17  1  0.851  0.713  0.914  1.0
  S  S18  1  0.449  0.252  0.837  1.0
  S  S19  1  0.149  0.287  0.086  1.0
  S  S20  1  0.587  0.277  0.542  1.0
  S  S21  1  0.723  0.413  0.958  1.0
  S  S22  1  0.601  0.110  0.147  1.0
  S  S23  1  0.399  0.890  0.853  1.0
  S  S24  1  0.287  0.149  0.586  1.0
  S  S25  1  0.277  0.587  0.042  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]
.