The material structure described by YbSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Yb(1) is bonded to six equivalent S(1) atoms to form YbS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Yb(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. 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 Yb(1)S6 octahedra, corners with three equivalent Sm(2)S6 octahedra, edges with three equivalent Yb(1)S6 octahedra, edges with three equivalent Sm(2)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Sm site, Sm(2) is bonded to six equivalent S(2) atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Yb(1) and three equivalent Sm(1) atoms to form SYb3Sm3 octahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with three equivalent S(1)Yb3Sm3 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Yb3Sm3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second S site, S(2) is bonded to three equivalent Sm(1) and three equivalent Sm(2) atoms to form SSm6 octahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with three equivalent S(1)Yb3Sm3 octahedra, edges with three equivalent S(1)Yb3Sm3 octahedra, and edges with nine equivalent S(2)Sm6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_YbSm3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.283
_cell_length_b   13.283
_cell_length_c   13.283
_cell_angle_alpha   17.241
_cell_angle_beta   17.241
_cell_angle_gamma   17.241
_symmetry_Int_Tables_number   1
_cell_volume   179.651
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Sm  Sm1  1  0.249  0.249  0.249  1.0
  Sm  Sm2  1  0.500  0.500  0.500  1.0
  Sm  Sm3  1  0.751  0.751  0.751  1.0
  S  S4  1  0.374  0.374  0.374  1.0
  S  S5  1  0.125  0.125  0.125  1.0
  S  S6  1  0.626  0.626  0.626  1.0
  S  S7  1  0.875  0.875  0.875  1.0
[/CIF]
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The material structure described by YbSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Yb(1) is bonded to six equivalent S(1) atoms to form YbS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Yb(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. 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 Yb(1)S6 octahedra, corners with three equivalent Sm(2)S6 octahedra, edges with three equivalent Yb(1)S6 octahedra, edges with three equivalent Sm(2)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Sm site, Sm(2) is bonded to six equivalent S(2) atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Yb(1) and three equivalent Sm(1) atoms to form SYb3Sm3 octahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with three equivalent S(1)Yb3Sm3 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Yb3Sm3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second S site, S(2) is bonded to three equivalent Sm(1) and three equivalent Sm(2) atoms to form SSm6 octahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with three equivalent S(1)Yb3Sm3 octahedra, edges with three equivalent S(1)Yb3Sm3 octahedra, and edges with nine equivalent S(2)Sm6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_YbSm3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.283
_cell_length_b   13.283
_cell_length_c   13.283
_cell_angle_alpha   17.241
_cell_angle_beta   17.241
_cell_angle_gamma   17.241
_symmetry_Int_Tables_number   1
_cell_volume   179.651
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Sm  Sm1  1  0.249  0.249  0.249  1.0
  Sm  Sm2  1  0.500  0.500  0.500  1.0
  Sm  Sm3  1  0.751  0.751  0.751  1.0
  S  S4  1  0.374  0.374  0.374  1.0
  S  S5  1  0.125  0.125  0.125  1.0
  S  S6  1  0.626  0.626  0.626  1.0
  S  S7  1  0.875  0.875  0.875  1.0
[/CIF]
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