The crystal structure described by Nd2SiS5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms. Si(1) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of corner and edge-sharing SNd4 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd(2) and one Si(1) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Nd(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a T-shaped geometry to one Nd(2) and two equivalent Nd(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Nd2SiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.213
_cell_length_b   8.660
_cell_length_c   12.175
_cell_angle_alpha   92.775
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   864.900
_cell_formula_units_Z   4
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  0.427  0.505  0.661  1.0
  Nd  Nd1  1  0.927  0.495  0.839  1.0
  Nd  Nd2  1  0.573  0.495  0.339  1.0
  Nd  Nd3  1  0.073  0.505  0.161  1.0
  Nd  Nd4  1  0.426  0.744  0.007  1.0
  Nd  Nd5  1  0.926  0.256  0.493  1.0
  Nd  Nd6  1  0.574  0.256  0.993  1.0
  Nd  Nd7  1  0.074  0.744  0.507  1.0
  Si  Si8  1  0.216  0.040  0.215  1.0
  Si  Si9  1  0.716  0.960  0.285  1.0
  Si  Si10  1  0.784  0.960  0.785  1.0
  Si  Si11  1  0.284  0.040  0.715  1.0
  S  S12  1  0.591  0.526  0.868  1.0
  S  S13  1  0.091  0.474  0.632  1.0
  S  S14  1  0.409  0.474  0.132  1.0
  S  S15  1  0.909  0.526  0.368  1.0
  S  S16  1  0.799  0.946  0.443  1.0
  S  S17  1  0.299  0.054  0.057  1.0
  S  S18  1  0.201  0.054  0.557  1.0
  S  S19  1  0.701  0.946  0.943  1.0
  S  S20  1  0.669  0.759  0.193  1.0
  S  S21  1  0.169  0.241  0.307  1.0
  S  S22  1  0.331  0.241  0.807  1.0
  S  S23  1  0.831  0.759  0.693  1.0
  S  S24  1  0.100  0.680  0.980  1.0
  S  S25  1  0.600  0.320  0.520  1.0
  S  S26  1  0.900  0.320  0.020  1.0
  S  S27  1  0.400  0.680  0.480  1.0
  S  S28  1  0.330  0.827  0.771  1.0
  S  S29  1  0.830  0.173  0.729  1.0
  S  S30  1  0.670  0.173  0.229  1.0
  S  S31  1  0.170  0.827  0.271  1.0
[/CIF]
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The crystal structure described by Nd2SiS5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms. Si(1) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of corner and edge-sharing SNd4 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd(2) and one Si(1) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Nd(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a T-shaped geometry to one Nd(2) and two equivalent Nd(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Nd2SiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.213
_cell_length_b   8.660
_cell_length_c   12.175
_cell_angle_alpha   92.775
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   864.900
_cell_formula_units_Z   4
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  0.427  0.505  0.661  1.0
  Nd  Nd1  1  0.927  0.495  0.839  1.0
  Nd  Nd2  1  0.573  0.495  0.339  1.0
  Nd  Nd3  1  0.073  0.505  0.161  1.0
  Nd  Nd4  1  0.426  0.744  0.007  1.0
  Nd  Nd5  1  0.926  0.256  0.493  1.0
  Nd  Nd6  1  0.574  0.256  0.993  1.0
  Nd  Nd7  1  0.074  0.744  0.507  1.0
  Si  Si8  1  0.216  0.040  0.215  1.0
  Si  Si9  1  0.716  0.960  0.285  1.0
  Si  Si10  1  0.784  0.960  0.785  1.0
  Si  Si11  1  0.284  0.040  0.715  1.0
  S  S12  1  0.591  0.526  0.868  1.0
  S  S13  1  0.091  0.474  0.632  1.0
  S  S14  1  0.409  0.474  0.132  1.0
  S  S15  1  0.909  0.526  0.368  1.0
  S  S16  1  0.799  0.946  0.443  1.0
  S  S17  1  0.299  0.054  0.057  1.0
  S  S18  1  0.201  0.054  0.557  1.0
  S  S19  1  0.701  0.946  0.943  1.0
  S  S20  1  0.669  0.759  0.193  1.0
  S  S21  1  0.169  0.241  0.307  1.0
  S  S22  1  0.331  0.241  0.807  1.0
  S  S23  1  0.831  0.759  0.693  1.0
  S  S24  1  0.100  0.680  0.980  1.0
  S  S25  1  0.600  0.320  0.520  1.0
  S  S26  1  0.900  0.320  0.020  1.0
  S  S27  1  0.400  0.680  0.480  1.0
  S  S28  1  0.330  0.827  0.771  1.0
  S  S29  1  0.830  0.173  0.729  1.0
  S  S30  1  0.670  0.173  0.229  1.0
  S  S31  1  0.170  0.827  0.271  1.0
[/CIF]
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