The crystal structure described by Sm3CeS4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Sm(2)S6 octahedra, corners with three equivalent Ce(1)S6 octahedra, edges with three equivalent Sm(2)S6 octahedra, edges with three equivalent Ce(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Sm site, Sm(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SmS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with two equivalent Sm(2)S6 octahedra, edges with four equivalent Ce(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. Ce(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CeS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with two equivalent Ce(1)S6 octahedra, edges with four equivalent Sm(2)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Sm(2), three equivalent Sm(1), and two equivalent Ce(1) atoms to form SCe2Sm4 octahedra that share corners with three equivalent S(1)Ce2Sm4 octahedra, corners with three equivalent S(2)CeSm5 octahedra, edges with five equivalent S(1)Ce2Sm4 octahedra, and edges with seven equivalent S(2)CeSm5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to two equivalent Sm(2), three equivalent Sm(1), and one Ce(1) atom to form SCeSm5 octahedra that share corners with three equivalent S(1)Ce2Sm4 octahedra, corners with three equivalent S(2)CeSm5 octahedra, edges with five equivalent S(2)CeSm5 octahedra, and edges with seven equivalent S(1)Ce2Sm4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_CeSm3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.951
_cell_length_b   6.951
_cell_length_c   6.980
_cell_angle_alpha   80.397
_cell_angle_beta   80.397
_cell_angle_gamma   33.739
_symmetry_Int_Tables_number   1
_cell_volume   184.422
_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
  Sm  Sm1  1  0.750  0.750  0.750  1.0
  Sm  Sm2  1  0.500  0.500  0.500  1.0
  Sm  Sm3  1  0.250  0.250  0.250  1.0
  S  S4  1  0.373  0.373  0.872  1.0
  S  S5  1  0.126  0.126  0.622  1.0
  S  S6  1  0.874  0.874  0.378  1.0
  S  S7  1  0.627  0.627  0.128  1.0
[/CIF]
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The crystal structure described by Sm3CeS4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Sm(2)S6 octahedra, corners with three equivalent Ce(1)S6 octahedra, edges with three equivalent Sm(2)S6 octahedra, edges with three equivalent Ce(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Sm site, Sm(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SmS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with two equivalent Sm(2)S6 octahedra, edges with four equivalent Ce(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. Ce(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CeS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with two equivalent Ce(1)S6 octahedra, edges with four equivalent Sm(2)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Sm(2), three equivalent Sm(1), and two equivalent Ce(1) atoms to form SCe2Sm4 octahedra that share corners with three equivalent S(1)Ce2Sm4 octahedra, corners with three equivalent S(2)CeSm5 octahedra, edges with five equivalent S(1)Ce2Sm4 octahedra, and edges with seven equivalent S(2)CeSm5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to two equivalent Sm(2), three equivalent Sm(1), and one Ce(1) atom to form SCeSm5 octahedra that share corners with three equivalent S(1)Ce2Sm4 octahedra, corners with three equivalent S(2)CeSm5 octahedra, edges with five equivalent S(2)CeSm5 octahedra, and edges with seven equivalent S(1)Ce2Sm4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_CeSm3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.951
_cell_length_b   6.951
_cell_length_c   6.980
_cell_angle_alpha   80.397
_cell_angle_beta   80.397
_cell_angle_gamma   33.739
_symmetry_Int_Tables_number   1
_cell_volume   184.422
_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
  Sm  Sm1  1  0.750  0.750  0.750  1.0
  Sm  Sm2  1  0.500  0.500  0.500  1.0
  Sm  Sm3  1  0.250  0.250  0.250  1.0
  S  S4  1  0.373  0.373  0.872  1.0
  S  S5  1  0.126  0.126  0.622  1.0
  S  S6  1  0.874  0.874  0.378  1.0
  S  S7  1  0.627  0.627  0.128  1.0
[/CIF]
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