The material structure described by Ce5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CeS6 octahedra that share corners with three equivalent Ce(2)S4 tetrahedra and edges with six equivalent Ce(1)S6 octahedra. In the second Ce site, Ce(2) is bonded to four equivalent S(1) atoms to form corner-sharing CeS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ce(1) atoms. In the second S site, S(1) is bonded to one Ce(2) and three equivalent Ce(1) atoms to form a mixture of distorted edge and corner-sharing SCe4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ce5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.346
_cell_length_b   8.346
_cell_length_c   8.346
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   411.022
_cell_formula_units_Z   1
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  0.113  0.629  0.629  1.0
  Ce  Ce1  1  0.629  0.113  0.629  1.0
  Ce  Ce2  1  0.629  0.629  0.113  1.0
  Ce  Ce3  1  0.629  0.629  0.629  1.0
  Ce  Ce4  1  0.250  0.250  0.250  1.0
  S  S5  1  0.846  0.385  0.385  1.0
  S  S6  1  0.385  0.846  0.385  1.0
  S  S7  1  0.385  0.385  0.846  1.0
  S  S8  1  0.385  0.385  0.385  1.0
  S  S9  1  0.418  0.861  0.861  1.0
  S  S10  1  0.861  0.418  0.861  1.0
  S  S11  1  0.861  0.861  0.418  1.0
  S  S12  1  0.861  0.861  0.861  1.0
[/CIF]
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The material structure described by Ce5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CeS6 octahedra that share corners with three equivalent Ce(2)S4 tetrahedra and edges with six equivalent Ce(1)S6 octahedra. In the second Ce site, Ce(2) is bonded to four equivalent S(1) atoms to form corner-sharing CeS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ce(1) atoms. In the second S site, S(1) is bonded to one Ce(2) and three equivalent Ce(1) atoms to form a mixture of distorted edge and corner-sharing SCe4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ce5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.346
_cell_length_b   8.346
_cell_length_c   8.346
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   411.022
_cell_formula_units_Z   1
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  0.113  0.629  0.629  1.0
  Ce  Ce1  1  0.629  0.113  0.629  1.0
  Ce  Ce2  1  0.629  0.629  0.113  1.0
  Ce  Ce3  1  0.629  0.629  0.629  1.0
  Ce  Ce4  1  0.250  0.250  0.250  1.0
  S  S5  1  0.846  0.385  0.385  1.0
  S  S6  1  0.385  0.846  0.385  1.0
  S  S7  1  0.385  0.385  0.846  1.0
  S  S8  1  0.385  0.385  0.385  1.0
  S  S9  1  0.418  0.861  0.861  1.0
  S  S10  1  0.861  0.418  0.861  1.0
  S  S11  1  0.861  0.861  0.418  1.0
  S  S12  1  0.861  0.861  0.861  1.0
[/CIF]
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