The material described by Yb3Fe3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. Yb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form YbS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Yb(1)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with three equivalent Fe(2)S6 octahedra and corners with nine equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the second Fe site, Fe(2) is bonded to six equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra and edges with six equivalent Yb(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Yb(1) and one Fe(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Yb(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Yb3Fe3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.615
_cell_length_b   7.615
_cell_length_c   7.615
_cell_angle_alpha   58.295
_cell_angle_beta   58.295
_cell_angle_gamma   58.295
_symmetry_Int_Tables_number   1
_cell_volume   300.053
_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  0.500  0.500  1.0
  Yb  Yb1  1  0.500  0.500  0.000  1.0
  Yb  Yb2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.129  0.129  0.129  1.0
  Fe  Fe4  1  0.871  0.871  0.871  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.245  0.245  0.245  1.0
  S  S7  1  0.748  0.270  0.270  1.0
  S  S8  1  0.270  0.270  0.748  1.0
  S  S9  1  0.270  0.748  0.270  1.0
  S  S10  1  0.755  0.755  0.755  1.0
  S  S11  1  0.252  0.730  0.730  1.0
  S  S12  1  0.730  0.730  0.252  1.0
  S  S13  1  0.730  0.252  0.730  1.0
[/CIF]
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The material described by Yb3Fe3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. Yb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form YbS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Yb(1)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with three equivalent Fe(2)S6 octahedra and corners with nine equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the second Fe site, Fe(2) is bonded to six equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra and edges with six equivalent Yb(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Yb(1) and one Fe(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Yb(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Yb3Fe3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.615
_cell_length_b   7.615
_cell_length_c   7.615
_cell_angle_alpha   58.295
_cell_angle_beta   58.295
_cell_angle_gamma   58.295
_symmetry_Int_Tables_number   1
_cell_volume   300.053
_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  0.500  0.500  1.0
  Yb  Yb1  1  0.500  0.500  0.000  1.0
  Yb  Yb2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.129  0.129  0.129  1.0
  Fe  Fe4  1  0.871  0.871  0.871  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.245  0.245  0.245  1.0
  S  S7  1  0.748  0.270  0.270  1.0
  S  S8  1  0.270  0.270  0.748  1.0
  S  S9  1  0.270  0.748  0.270  1.0
  S  S10  1  0.755  0.755  0.755  1.0
  S  S11  1  0.252  0.730  0.730  1.0
  S  S12  1  0.730  0.730  0.252  1.0
  S  S13  1  0.730  0.252  0.730  1.0
[/CIF]
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