The structure described by Fe3Rh3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. 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 Rh(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. 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 Rh(1)S6 octahedra. Rh(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form RhS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Rh(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent Rh(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Rh(1) atoms. is represented by the CIF card [CIF]
data_Fe3Rh3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.774
_cell_length_b   6.774
_cell_length_c   6.774
_cell_angle_alpha   60.315
_cell_angle_beta   60.315
_cell_angle_gamma   60.315
_symmetry_Int_Tables_number   1
_cell_volume   221.402
_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
  Fe  Fe0  1  0.625  0.625  0.625  1.0
  Fe  Fe1  1  0.375  0.375  0.375  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Rh  Rh3  1  0.000  0.500  0.000  1.0
  Rh  Rh4  1  0.500  0.000  0.000  1.0
  Rh  Rh5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.249  0.249  0.249  1.0
  S  S7  1  0.240  0.760  0.240  1.0
  S  S8  1  0.760  0.240  0.240  1.0
  S  S9  1  0.240  0.240  0.760  1.0
  S  S10  1  0.751  0.751  0.751  1.0
  S  S11  1  0.760  0.240  0.760  1.0
  S  S12  1  0.240  0.760  0.760  1.0
  S  S13  1  0.760  0.760  0.240  1.0
[/CIF]
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The structure described by Fe3Rh3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. 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 Rh(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. 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 Rh(1)S6 octahedra. Rh(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form RhS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Rh(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent Rh(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Rh(1) atoms. is represented by the CIF card [CIF]
data_Fe3Rh3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.774
_cell_length_b   6.774
_cell_length_c   6.774
_cell_angle_alpha   60.315
_cell_angle_beta   60.315
_cell_angle_gamma   60.315
_symmetry_Int_Tables_number   1
_cell_volume   221.402
_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
  Fe  Fe0  1  0.625  0.625  0.625  1.0
  Fe  Fe1  1  0.375  0.375  0.375  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Rh  Rh3  1  0.000  0.500  0.000  1.0
  Rh  Rh4  1  0.500  0.000  0.000  1.0
  Rh  Rh5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.249  0.249  0.249  1.0
  S  S7  1  0.240  0.760  0.240  1.0
  S  S8  1  0.760  0.240  0.240  1.0
  S  S9  1  0.240  0.240  0.760  1.0
  S  S10  1  0.751  0.751  0.751  1.0
  S  S11  1  0.760  0.240  0.760  1.0
  S  S12  1  0.240  0.760  0.760  1.0
  S  S13  1  0.760  0.760  0.240  1.0
[/CIF]
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