The compound described by Pr5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form PrS6 octahedra that share corners with three equivalent Pr(2)S4 tetrahedra and edges with six equivalent Pr(1)S6 octahedra. In the second Pr site, Pr(2) is bonded to four equivalent S(1) atoms to form corner-sharing PrS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Pr(1) atoms. In the second S site, S(1) is bonded to one Pr(2) and three equivalent Pr(1) atoms to form a mixture of distorted corner and edge-sharing SPr4 trigonal pyramids. is represented by the CIF file [CIF]
data_Pr5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.447
_cell_length_b   8.447
_cell_length_c   8.447
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   426.225
_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
  Pr  Pr0  1  0.614  0.129  0.129  1.0
  Pr  Pr1  1  0.129  0.614  0.129  1.0
  Pr  Pr2  1  0.129  0.129  0.614  1.0
  Pr  Pr3  1  0.129  0.129  0.129  1.0
  Pr  Pr4  1  0.750  0.750  0.750  1.0
  S  S5  1  0.350  0.883  0.883  1.0
  S  S6  1  0.883  0.350  0.883  1.0
  S  S7  1  0.883  0.883  0.350  1.0
  S  S8  1  0.883  0.883  0.883  1.0
  S  S9  1  0.911  0.363  0.363  1.0
  S  S10  1  0.363  0.911  0.363  1.0
  S  S11  1  0.363  0.363  0.911  1.0
  S  S12  1  0.363  0.363  0.363  1.0
[/CIF]
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The compound described by Pr5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form PrS6 octahedra that share corners with three equivalent Pr(2)S4 tetrahedra and edges with six equivalent Pr(1)S6 octahedra. In the second Pr site, Pr(2) is bonded to four equivalent S(1) atoms to form corner-sharing PrS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Pr(1) atoms. In the second S site, S(1) is bonded to one Pr(2) and three equivalent Pr(1) atoms to form a mixture of distorted corner and edge-sharing SPr4 trigonal pyramids. is represented by the CIF file [CIF]
data_Pr5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.447
_cell_length_b   8.447
_cell_length_c   8.447
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   426.225
_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
  Pr  Pr0  1  0.614  0.129  0.129  1.0
  Pr  Pr1  1  0.129  0.614  0.129  1.0
  Pr  Pr2  1  0.129  0.129  0.614  1.0
  Pr  Pr3  1  0.129  0.129  0.129  1.0
  Pr  Pr4  1  0.750  0.750  0.750  1.0
  S  S5  1  0.350  0.883  0.883  1.0
  S  S6  1  0.883  0.350  0.883  1.0
  S  S7  1  0.883  0.883  0.350  1.0
  S  S8  1  0.883  0.883  0.883  1.0
  S  S9  1  0.911  0.363  0.363  1.0
  S  S10  1  0.363  0.911  0.363  1.0
  S  S11  1  0.363  0.363  0.911  1.0
  S  S12  1  0.363  0.363  0.363  1.0
[/CIF]
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