The compound described by Nd2S3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one S(2), three equivalent S(1), and three equivalent S(3) atoms to form distorted edge-sharing NdS7 pentagonal bipyramids. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(2) and three equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids. In the second S site, S(2) is bonded to one Nd(1) and four equivalent Nd(2) atoms to form a mixture of distorted corner, face, and edge-sharing SNd5 square pyramids. In the third S site, S(3) is bonded to two equivalent Nd(2) and three equivalent Nd(1) atoms to form a mixture of distorted corner, face, and edge-sharing SNd5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Nd2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.054
_cell_length_b   7.512
_cell_length_c   15.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   477.153
_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  0.750  0.735  0.044  1.0
  Nd  Nd1  1  0.250  0.265  0.956  1.0
  Nd  Nd2  1  0.750  0.235  0.456  1.0
  Nd  Nd3  1  0.250  0.765  0.544  1.0
  Nd  Nd4  1  0.250  0.645  0.296  1.0
  Nd  Nd5  1  0.750  0.355  0.704  1.0
  Nd  Nd6  1  0.250  0.145  0.204  1.0
  Nd  Nd7  1  0.750  0.855  0.796  1.0
  S  S8  1  0.250  0.510  0.109  1.0
  S  S9  1  0.750  0.490  0.891  1.0
  S  S10  1  0.250  0.010  0.391  1.0
  S  S11  1  0.750  0.990  0.609  1.0
  S  S12  1  0.750  0.854  0.219  1.0
  S  S13  1  0.250  0.146  0.781  1.0
  S  S14  1  0.750  0.354  0.281  1.0
  S  S15  1  0.250  0.646  0.719  1.0
  S  S16  1  0.250  0.874  0.933  1.0
  S  S17  1  0.750  0.126  0.067  1.0
  S  S18  1  0.250  0.374  0.567  1.0
  S  S19  1  0.750  0.626  0.433  1.0
[/CIF]
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The compound described by Nd2S3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one S(2), three equivalent S(1), and three equivalent S(3) atoms to form distorted edge-sharing NdS7 pentagonal bipyramids. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(2) and three equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids. In the second S site, S(2) is bonded to one Nd(1) and four equivalent Nd(2) atoms to form a mixture of distorted corner, face, and edge-sharing SNd5 square pyramids. In the third S site, S(3) is bonded to two equivalent Nd(2) and three equivalent Nd(1) atoms to form a mixture of distorted corner, face, and edge-sharing SNd5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Nd2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.054
_cell_length_b   7.512
_cell_length_c   15.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   477.153
_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  0.750  0.735  0.044  1.0
  Nd  Nd1  1  0.250  0.265  0.956  1.0
  Nd  Nd2  1  0.750  0.235  0.456  1.0
  Nd  Nd3  1  0.250  0.765  0.544  1.0
  Nd  Nd4  1  0.250  0.645  0.296  1.0
  Nd  Nd5  1  0.750  0.355  0.704  1.0
  Nd  Nd6  1  0.250  0.145  0.204  1.0
  Nd  Nd7  1  0.750  0.855  0.796  1.0
  S  S8  1  0.250  0.510  0.109  1.0
  S  S9  1  0.750  0.490  0.891  1.0
  S  S10  1  0.250  0.010  0.391  1.0
  S  S11  1  0.750  0.990  0.609  1.0
  S  S12  1  0.750  0.854  0.219  1.0
  S  S13  1  0.250  0.146  0.781  1.0
  S  S14  1  0.750  0.354  0.281  1.0
  S  S15  1  0.250  0.646  0.719  1.0
  S  S16  1  0.250  0.874  0.933  1.0
  S  S17  1  0.750  0.126  0.067  1.0
  S  S18  1  0.250  0.374  0.567  1.0
  S  S19  1  0.750  0.626  0.433  1.0
[/CIF]
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