The compound described by NdSI is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. Nd(1) is bonded in a 7-coordinate geometry to four equivalent S(1) and three equivalent I(1) atoms. S(1) is bonded to four equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNd4 tetrahedra. I(1) is bonded in a distorted trigonal planar geometry to three equivalent Nd(1) atoms. is represented by the CIF card [CIF]
data_NdSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.072
_cell_length_b   7.306
_cell_length_c   14.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   742.384
_cell_formula_units_Z   8
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  0.259  0.971  0.917  1.0
  Nd  Nd1  1  0.741  0.029  0.083  1.0
  Nd  Nd2  1  0.241  0.471  0.083  1.0
  Nd  Nd3  1  0.741  0.529  0.417  1.0
  Nd  Nd4  1  0.759  0.529  0.917  1.0
  Nd  Nd5  1  0.259  0.471  0.583  1.0
  Nd  Nd6  1  0.759  0.029  0.583  1.0
  Nd  Nd7  1  0.241  0.971  0.417  1.0
  S  S8  1  0.999  0.741  0.523  1.0
  S  S9  1  0.001  0.259  0.477  1.0
  S  S10  1  0.501  0.241  0.477  1.0
  S  S11  1  0.001  0.759  0.023  1.0
  S  S12  1  0.499  0.759  0.523  1.0
  S  S13  1  0.999  0.241  0.977  1.0
  S  S14  1  0.499  0.259  0.977  1.0
  S  S15  1  0.501  0.741  0.023  1.0
  I  I16  1  0.174  0.599  0.798  1.0
  I  I17  1  0.826  0.401  0.202  1.0
  I  I18  1  0.326  0.099  0.202  1.0
  I  I19  1  0.826  0.901  0.298  1.0
  I  I20  1  0.674  0.901  0.798  1.0
  I  I21  1  0.174  0.099  0.702  1.0
  I  I22  1  0.674  0.401  0.702  1.0
  I  I23  1  0.326  0.599  0.298  1.0
[/CIF]
.
The compound described by NdSI is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. Nd(1) is bonded in a 7-coordinate geometry to four equivalent S(1) and three equivalent I(1) atoms. S(1) is bonded to four equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNd4 tetrahedra. I(1) is bonded in a distorted trigonal planar geometry to three equivalent Nd(1) atoms. is represented by the CIF card [CIF]
data_NdSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.072
_cell_length_b   7.306
_cell_length_c   14.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   742.384
_cell_formula_units_Z   8
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  0.259  0.971  0.917  1.0
  Nd  Nd1  1  0.741  0.029  0.083  1.0
  Nd  Nd2  1  0.241  0.471  0.083  1.0
  Nd  Nd3  1  0.741  0.529  0.417  1.0
  Nd  Nd4  1  0.759  0.529  0.917  1.0
  Nd  Nd5  1  0.259  0.471  0.583  1.0
  Nd  Nd6  1  0.759  0.029  0.583  1.0
  Nd  Nd7  1  0.241  0.971  0.417  1.0
  S  S8  1  0.999  0.741  0.523  1.0
  S  S9  1  0.001  0.259  0.477  1.0
  S  S10  1  0.501  0.241  0.477  1.0
  S  S11  1  0.001  0.759  0.023  1.0
  S  S12  1  0.499  0.759  0.523  1.0
  S  S13  1  0.999  0.241  0.977  1.0
  S  S14  1  0.499  0.259  0.977  1.0
  S  S15  1  0.501  0.741  0.023  1.0
  I  I16  1  0.174  0.599  0.798  1.0
  I  I17  1  0.826  0.401  0.202  1.0
  I  I18  1  0.326  0.099  0.202  1.0
  I  I19  1  0.826  0.901  0.298  1.0
  I  I20  1  0.674  0.901  0.798  1.0
  I  I21  1  0.174  0.099  0.702  1.0
  I  I22  1  0.674  0.401  0.702  1.0
  I  I23  1  0.326  0.599  0.298  1.0
[/CIF]
.