The crystal structure described by CeSI is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. Ce(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 Ce(1) atoms to form a mixture of edge and corner-sharing SCe4 tetrahedra. I(1) is bonded in a distorted trigonal planar geometry to three equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.099
_cell_length_b   7.361
_cell_length_c   14.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   759.353
_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
  Ce  Ce0  1  0.258  0.468  0.417  1.0
  Ce  Ce1  1  0.758  0.032  0.417  1.0
  Ce  Ce2  1  0.742  0.032  0.917  1.0
  Ce  Ce3  1  0.258  0.968  0.083  1.0
  Ce  Ce4  1  0.242  0.968  0.583  1.0
  Ce  Ce5  1  0.758  0.532  0.083  1.0
  Ce  Ce6  1  0.742  0.532  0.583  1.0
  Ce  Ce7  1  0.242  0.468  0.917  1.0
  S  S8  1  0.500  0.258  0.023  1.0
  S  S9  1  0.500  0.758  0.477  1.0
  S  S10  1  0.000  0.258  0.523  1.0
  S  S11  1  0.500  0.742  0.977  1.0
  S  S12  1  1.000  0.242  0.023  1.0
  S  S13  1  1.000  0.742  0.477  1.0
  S  S14  1  0.000  0.758  0.977  1.0
  S  S15  1  0.500  0.242  0.523  1.0
  I  I16  1  0.674  0.902  0.201  1.0
  I  I17  1  0.174  0.598  0.201  1.0
  I  I18  1  0.174  0.098  0.299  1.0
  I  I19  1  0.326  0.098  0.799  1.0
  I  I20  1  0.826  0.902  0.701  1.0
  I  I21  1  0.326  0.598  0.701  1.0
  I  I22  1  0.674  0.402  0.299  1.0
  I  I23  1  0.826  0.402  0.799  1.0
[/CIF]
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The crystal structure described by CeSI is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. Ce(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 Ce(1) atoms to form a mixture of edge and corner-sharing SCe4 tetrahedra. I(1) is bonded in a distorted trigonal planar geometry to three equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.099
_cell_length_b   7.361
_cell_length_c   14.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   759.353
_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
  Ce  Ce0  1  0.258  0.468  0.417  1.0
  Ce  Ce1  1  0.758  0.032  0.417  1.0
  Ce  Ce2  1  0.742  0.032  0.917  1.0
  Ce  Ce3  1  0.258  0.968  0.083  1.0
  Ce  Ce4  1  0.242  0.968  0.583  1.0
  Ce  Ce5  1  0.758  0.532  0.083  1.0
  Ce  Ce6  1  0.742  0.532  0.583  1.0
  Ce  Ce7  1  0.242  0.468  0.917  1.0
  S  S8  1  0.500  0.258  0.023  1.0
  S  S9  1  0.500  0.758  0.477  1.0
  S  S10  1  0.000  0.258  0.523  1.0
  S  S11  1  0.500  0.742  0.977  1.0
  S  S12  1  1.000  0.242  0.023  1.0
  S  S13  1  1.000  0.742  0.477  1.0
  S  S14  1  0.000  0.758  0.977  1.0
  S  S15  1  0.500  0.242  0.523  1.0
  I  I16  1  0.674  0.902  0.201  1.0
  I  I17  1  0.174  0.598  0.201  1.0
  I  I18  1  0.174  0.098  0.299  1.0
  I  I19  1  0.326  0.098  0.799  1.0
  I  I20  1  0.826  0.902  0.701  1.0
  I  I21  1  0.326  0.598  0.701  1.0
  I  I22  1  0.674  0.402  0.299  1.0
  I  I23  1  0.826  0.402  0.799  1.0
[/CIF]
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