The material structure described by CeSBr 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 Br(1) atoms. S(1) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing SCe4 tetrahedra. Br(1) is bonded in a distorted trigonal planar geometry to three equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.954
_cell_length_b   7.173
_cell_length_c   13.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   686.172
_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  0.741  0.533  0.591  1.0
  Ce  Ce1  1  0.259  0.467  0.409  1.0
  Ce  Ce2  1  0.759  0.033  0.409  1.0
  Ce  Ce3  1  0.259  0.967  0.091  1.0
  Ce  Ce4  1  0.241  0.967  0.591  1.0
  Ce  Ce5  1  0.741  0.033  0.909  1.0
  Ce  Ce6  1  0.241  0.467  0.909  1.0
  Ce  Ce7  1  0.759  0.533  0.091  1.0
  S  S8  1  0.001  0.758  0.975  1.0
  S  S9  1  0.999  0.242  0.025  1.0
  S  S10  1  0.499  0.258  0.025  1.0
  S  S11  1  0.999  0.742  0.475  1.0
  S  S12  1  0.501  0.742  0.975  1.0
  S  S13  1  0.001  0.258  0.525  1.0
  S  S14  1  0.501  0.242  0.525  1.0
  S  S15  1  0.499  0.758  0.475  1.0
  Br  Br16  1  0.819  0.902  0.701  1.0
  Br  Br17  1  0.181  0.098  0.299  1.0
  Br  Br18  1  0.681  0.402  0.299  1.0
  Br  Br19  1  0.181  0.598  0.201  1.0
  Br  Br20  1  0.319  0.598  0.701  1.0
  Br  Br21  1  0.819  0.402  0.799  1.0
  Br  Br22  1  0.319  0.098  0.799  1.0
  Br  Br23  1  0.681  0.902  0.201  1.0
[/CIF]
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The material structure described by CeSBr 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 Br(1) atoms. S(1) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing SCe4 tetrahedra. Br(1) is bonded in a distorted trigonal planar geometry to three equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.954
_cell_length_b   7.173
_cell_length_c   13.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   686.172
_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  0.741  0.533  0.591  1.0
  Ce  Ce1  1  0.259  0.467  0.409  1.0
  Ce  Ce2  1  0.759  0.033  0.409  1.0
  Ce  Ce3  1  0.259  0.967  0.091  1.0
  Ce  Ce4  1  0.241  0.967  0.591  1.0
  Ce  Ce5  1  0.741  0.033  0.909  1.0
  Ce  Ce6  1  0.241  0.467  0.909  1.0
  Ce  Ce7  1  0.759  0.533  0.091  1.0
  S  S8  1  0.001  0.758  0.975  1.0
  S  S9  1  0.999  0.242  0.025  1.0
  S  S10  1  0.499  0.258  0.025  1.0
  S  S11  1  0.999  0.742  0.475  1.0
  S  S12  1  0.501  0.742  0.975  1.0
  S  S13  1  0.001  0.258  0.525  1.0
  S  S14  1  0.501  0.242  0.525  1.0
  S  S15  1  0.499  0.758  0.475  1.0
  Br  Br16  1  0.819  0.902  0.701  1.0
  Br  Br17  1  0.181  0.098  0.299  1.0
  Br  Br18  1  0.681  0.402  0.299  1.0
  Br  Br19  1  0.181  0.598  0.201  1.0
  Br  Br20  1  0.319  0.598  0.701  1.0
  Br  Br21  1  0.819  0.402  0.799  1.0
  Br  Br22  1  0.319  0.098  0.799  1.0
  Br  Br23  1  0.681  0.902  0.201  1.0
[/CIF]
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