The material described by ThCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Th(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ThS6 octahedra that share corners with six equivalent Th(1)S6 octahedra, edges with four equivalent Th(1)S6 octahedra, and edges with eight equivalent Ce(1)S6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CeS6 octahedra that share corners with six equivalent Ce(1)S6 octahedra, edges with four equivalent Ce(1)S6 octahedra, and edges with eight equivalent Th(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Th(1) and two equivalent Ce(1) atoms to form SCe2Th4 octahedra that share corners with six equivalent S(1)Ce2Th4 octahedra, edges with four equivalent S(1)Ce2Th4 octahedra, and edges with eight equivalent S(2)Ce4Th2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to two equivalent Th(1) and four equivalent Ce(1) atoms to form SCe4Th2 octahedra that share corners with six equivalent S(2)Ce4Th2 octahedra, edges with four equivalent S(2)Ce4Th2 octahedra, and edges with eight equivalent S(1)Ce2Th4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CeThS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.066
_cell_length_b   4.066
_cell_length_c   5.746
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   95.006
_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  0.000  0.000  0.000  1.0
  Th  Th1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by ThCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Th(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ThS6 octahedra that share corners with six equivalent Th(1)S6 octahedra, edges with four equivalent Th(1)S6 octahedra, and edges with eight equivalent Ce(1)S6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CeS6 octahedra that share corners with six equivalent Ce(1)S6 octahedra, edges with four equivalent Ce(1)S6 octahedra, and edges with eight equivalent Th(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Th(1) and two equivalent Ce(1) atoms to form SCe2Th4 octahedra that share corners with six equivalent S(1)Ce2Th4 octahedra, edges with four equivalent S(1)Ce2Th4 octahedra, and edges with eight equivalent S(2)Ce4Th2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to two equivalent Th(1) and four equivalent Ce(1) atoms to form SCe4Th2 octahedra that share corners with six equivalent S(2)Ce4Th2 octahedra, edges with four equivalent S(2)Ce4Th2 octahedra, and edges with eight equivalent S(1)Ce2Th4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CeThS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.066
_cell_length_b   4.066
_cell_length_c   5.746
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   95.006
_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  0.000  0.000  0.000  1.0
  Th  Th1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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