The compound described by Cr3S4 crystallizes in the monoclinic Pm space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(8), two equivalent S(3), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Cr site, Cr(2) is bonded to one S(2), one S(7), two equivalent S(4), and two equivalent S(5) atoms to form a mixture of edge, 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(3), one S(7), two equivalent S(1), and two equivalent S(5) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the fourth Cr site, Cr(4) is bonded to one S(4), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fifth Cr site, Cr(5) is bonded to one S(1), one S(5), two equivalent S(3), and two equivalent S(7) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the sixth Cr site, Cr(6) is bonded to one S(2), one S(6), two equivalent S(4), and two equivalent S(8) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(5), and two equivalent Cr(3) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(6), and two equivalent Cr(4) atoms. In the third S site, S(3) is bonded to one Cr(3), two equivalent Cr(1), and two equivalent Cr(5) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Cr(4), two equivalent Cr(2), and two equivalent Cr(6) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Cr(5), two equivalent Cr(2), and two equivalent Cr(3) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Cr(6), two equivalent Cr(1), and two equivalent Cr(4) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(5) atoms. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(4), and two equivalent Cr(6) atoms. is represented by the CIF file [CIF]
data_Cr3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.443
_cell_length_b   5.948
_cell_length_c   6.471
_cell_angle_alpha   116.174
_cell_angle_beta   105.430
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.582
_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  0.998  0.998  0.996  1.0
  Cr  Cr1  1  0.260  0.283  0.520  1.0
  Cr  Cr2  1  0.743  0.720  0.485  1.0
  S  S3  1  0.878  0.546  0.756  1.0
  S  S4  1  0.363  0.021  0.726  1.0
  S  S5  1  0.635  0.977  0.271  1.0
  S  S6  1  0.123  0.456  0.246  1.0
[/CIF]
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The compound described by Cr3S4 crystallizes in the monoclinic Pm space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(8), two equivalent S(3), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Cr site, Cr(2) is bonded to one S(2), one S(7), two equivalent S(4), and two equivalent S(5) atoms to form a mixture of edge, 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(3), one S(7), two equivalent S(1), and two equivalent S(5) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the fourth Cr site, Cr(4) is bonded to one S(4), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fifth Cr site, Cr(5) is bonded to one S(1), one S(5), two equivalent S(3), and two equivalent S(7) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the sixth Cr site, Cr(6) is bonded to one S(2), one S(6), two equivalent S(4), and two equivalent S(8) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(5), and two equivalent Cr(3) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(6), and two equivalent Cr(4) atoms. In the third S site, S(3) is bonded to one Cr(3), two equivalent Cr(1), and two equivalent Cr(5) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Cr(4), two equivalent Cr(2), and two equivalent Cr(6) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Cr(5), two equivalent Cr(2), and two equivalent Cr(3) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Cr(6), two equivalent Cr(1), and two equivalent Cr(4) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(5) atoms. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(4), and two equivalent Cr(6) atoms. is represented by the CIF file [CIF]
data_Cr3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.443
_cell_length_b   5.948
_cell_length_c   6.471
_cell_angle_alpha   116.174
_cell_angle_beta   105.430
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.582
_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  0.998  0.998  0.996  1.0
  Cr  Cr1  1  0.260  0.283  0.520  1.0
  Cr  Cr2  1  0.743  0.720  0.485  1.0
  S  S3  1  0.878  0.546  0.756  1.0
  S  S4  1  0.363  0.021  0.726  1.0
  S  S5  1  0.635  0.977  0.271  1.0
  S  S6  1  0.123  0.456  0.246  1.0
[/CIF]
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