The crystal structure described by Ba(CeS2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Ce(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ba(1) and four equivalent Ce(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 15-51°. is represented by the CIF file [CIF]
data_Ba(CeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.672
_cell_length_b   7.672
_cell_length_c   7.672
_cell_angle_alpha   109.332
_cell_angle_beta   109.332
_cell_angle_gamma   109.750
_symmetry_Int_Tables_number   1
_cell_volume   347.640
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ce  Ce2  1  0.625  0.252  0.127  1.0
  Ce  Ce3  1  0.502  0.375  0.627  1.0
  Ce  Ce4  1  0.125  0.498  0.873  1.0
  Ce  Ce5  1  0.748  0.875  0.373  1.0
  S  S6  1  0.732  0.143  0.745  1.0
  S  S7  1  0.237  0.148  0.755  1.0
  S  S8  1  0.013  0.268  0.411  1.0
  S  S9  1  0.393  0.482  0.245  1.0
  S  S10  1  0.852  0.607  0.089  1.0
  S  S11  1  0.518  0.763  0.911  1.0
  S  S12  1  0.857  0.602  0.589  1.0
  S  S13  1  0.398  0.987  0.255  1.0
[/CIF]
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The crystal structure described by Ba(CeS2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Ce(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ba(1) and four equivalent Ce(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 15-51°. is represented by the CIF file [CIF]
data_Ba(CeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.672
_cell_length_b   7.672
_cell_length_c   7.672
_cell_angle_alpha   109.332
_cell_angle_beta   109.332
_cell_angle_gamma   109.750
_symmetry_Int_Tables_number   1
_cell_volume   347.640
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ce  Ce2  1  0.625  0.252  0.127  1.0
  Ce  Ce3  1  0.502  0.375  0.627  1.0
  Ce  Ce4  1  0.125  0.498  0.873  1.0
  Ce  Ce5  1  0.748  0.875  0.373  1.0
  S  S6  1  0.732  0.143  0.745  1.0
  S  S7  1  0.237  0.148  0.755  1.0
  S  S8  1  0.013  0.268  0.411  1.0
  S  S9  1  0.393  0.482  0.245  1.0
  S  S10  1  0.852  0.607  0.089  1.0
  S  S11  1  0.518  0.763  0.911  1.0
  S  S12  1  0.857  0.602  0.589  1.0
  S  S13  1  0.398  0.987  0.255  1.0
[/CIF]
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