The structure described by Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and four equivalent S(6) atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(5) atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Cr site, Cr(3) is bonded to one S(1), one S(2), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth Cr site, Cr(4) is bonded to one S(3), one S(4), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fifth Cr site, Cr(5) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), one Cr(3), and two equivalent Cr(5) atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Cr(5) atoms. In the third S site, S(3) is bonded to one Cr(2), one Cr(4), and two equivalent Cr(5) atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Cr(4) and two equivalent Cr(5) atoms. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), one Cr(4), and one Cr(5) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(3), one Cr(4), and one Cr(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.550
_cell_length_b   6.550
_cell_length_c   6.889
_cell_angle_alpha   104.124
_cell_angle_beta   106.180
_cell_angle_gamma   116.762
_symmetry_Int_Tables_number   1
_cell_volume   228.742
_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
  Cr  Cr0  1  1.000  1.000  1.000  1.0
  Cr  Cr1  1  0.265  0.727  0.992  1.0
  Cr  Cr2  1  0.735  0.273  0.008  1.0
  Cr  Cr3  1  0.772  0.272  0.500  1.0
  Cr  Cr4  1  0.228  0.728  0.500  1.0
  S  S5  1  0.698  0.983  0.681  1.0
  S  S6  1  0.788  0.544  0.332  1.0
  S  S7  1  0.212  0.456  0.668  1.0
  S  S8  1  0.302  0.017  0.319  1.0
  S  S9  1  0.192  0.451  0.169  1.0
  S  S10  1  0.718  0.978  0.169  1.0
  S  S11  1  0.808  0.549  0.831  1.0
  S  S12  1  0.282  0.022  0.831  1.0
[/CIF]
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The structure described by Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and four equivalent S(6) atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(5) atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Cr site, Cr(3) is bonded to one S(1), one S(2), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth Cr site, Cr(4) is bonded to one S(3), one S(4), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fifth Cr site, Cr(5) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), one Cr(3), and two equivalent Cr(5) atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Cr(5) atoms. In the third S site, S(3) is bonded to one Cr(2), one Cr(4), and two equivalent Cr(5) atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Cr(4) and two equivalent Cr(5) atoms. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), one Cr(4), and one Cr(5) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(3), one Cr(4), and one Cr(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.550
_cell_length_b   6.550
_cell_length_c   6.889
_cell_angle_alpha   104.124
_cell_angle_beta   106.180
_cell_angle_gamma   116.762
_symmetry_Int_Tables_number   1
_cell_volume   228.742
_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
  Cr  Cr0  1  1.000  1.000  1.000  1.0
  Cr  Cr1  1  0.265  0.727  0.992  1.0
  Cr  Cr2  1  0.735  0.273  0.008  1.0
  Cr  Cr3  1  0.772  0.272  0.500  1.0
  Cr  Cr4  1  0.228  0.728  0.500  1.0
  S  S5  1  0.698  0.983  0.681  1.0
  S  S6  1  0.788  0.544  0.332  1.0
  S  S7  1  0.212  0.456  0.668  1.0
  S  S8  1  0.302  0.017  0.319  1.0
  S  S9  1  0.192  0.451  0.169  1.0
  S  S10  1  0.718  0.978  0.169  1.0
  S  S11  1  0.808  0.549  0.831  1.0
  S  S12  1  0.282  0.022  0.831  1.0
[/CIF]
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