The material structure described by CeSCl is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. Ce(1) is bonded to four equivalent S(1) and three equivalent Cl(1) atoms to form a mixture of distorted corner and edge-sharing CeS4Cl3 pentagonal bipyramids. S(1) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing SCe4 tetrahedra. Cl(1) is bonded in a distorted trigonal planar geometry to three equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeSCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   6.991
_cell_length_c   13.568
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.656
_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  0.259  0.965  0.901  1.0
  Ce  Ce1  1  0.741  0.035  0.099  1.0
  Ce  Ce2  1  0.241  0.465  0.099  1.0
  Ce  Ce3  1  0.741  0.535  0.401  1.0
  Ce  Ce4  1  0.759  0.535  0.901  1.0
  Ce  Ce5  1  0.259  0.465  0.599  1.0
  Ce  Ce6  1  0.759  0.035  0.599  1.0
  Ce  Ce7  1  0.241  0.965  0.401  1.0
  S  S8  1  0.999  0.743  0.524  1.0
  S  S9  1  0.001  0.257  0.476  1.0
  S  S10  1  0.501  0.243  0.476  1.0
  S  S11  1  0.001  0.757  0.024  1.0
  S  S12  1  0.499  0.757  0.524  1.0
  S  S13  1  0.999  0.243  0.976  1.0
  S  S14  1  0.499  0.257  0.976  1.0
  S  S15  1  0.501  0.743  0.024  1.0
  Cl  Cl16  1  0.133  0.623  0.787  1.0
  Cl  Cl17  1  0.867  0.377  0.213  1.0
  Cl  Cl18  1  0.367  0.123  0.213  1.0
  Cl  Cl19  1  0.867  0.877  0.287  1.0
  Cl  Cl20  1  0.633  0.877  0.787  1.0
  Cl  Cl21  1  0.133  0.123  0.713  1.0
  Cl  Cl22  1  0.633  0.377  0.713  1.0
  Cl  Cl23  1  0.367  0.623  0.287  1.0
[/CIF]
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The material structure described by CeSCl is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. Ce(1) is bonded to four equivalent S(1) and three equivalent Cl(1) atoms to form a mixture of distorted corner and edge-sharing CeS4Cl3 pentagonal bipyramids. S(1) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing SCe4 tetrahedra. Cl(1) is bonded in a distorted trigonal planar geometry to three equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeSCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   6.991
_cell_length_c   13.568
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.656
_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  0.259  0.965  0.901  1.0
  Ce  Ce1  1  0.741  0.035  0.099  1.0
  Ce  Ce2  1  0.241  0.465  0.099  1.0
  Ce  Ce3  1  0.741  0.535  0.401  1.0
  Ce  Ce4  1  0.759  0.535  0.901  1.0
  Ce  Ce5  1  0.259  0.465  0.599  1.0
  Ce  Ce6  1  0.759  0.035  0.599  1.0
  Ce  Ce7  1  0.241  0.965  0.401  1.0
  S  S8  1  0.999  0.743  0.524  1.0
  S  S9  1  0.001  0.257  0.476  1.0
  S  S10  1  0.501  0.243  0.476  1.0
  S  S11  1  0.001  0.757  0.024  1.0
  S  S12  1  0.499  0.757  0.524  1.0
  S  S13  1  0.999  0.243  0.976  1.0
  S  S14  1  0.499  0.257  0.976  1.0
  S  S15  1  0.501  0.743  0.024  1.0
  Cl  Cl16  1  0.133  0.623  0.787  1.0
  Cl  Cl17  1  0.867  0.377  0.213  1.0
  Cl  Cl18  1  0.367  0.123  0.213  1.0
  Cl  Cl19  1  0.867  0.877  0.287  1.0
  Cl  Cl20  1  0.633  0.877  0.787  1.0
  Cl  Cl21  1  0.133  0.123  0.713  1.0
  Cl  Cl22  1  0.633  0.377  0.713  1.0
  Cl  Cl23  1  0.367  0.623  0.287  1.0
[/CIF]
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