The compound described by Cr3S4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Cr site, Cr(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1) and three equivalent Cr(2) atoms. In the second S site, S(2) is bonded to two equivalent Cr(1) and three equivalent Cr(2) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Cr3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.490
_cell_length_b   6.073
_cell_length_c   6.634
_cell_angle_alpha   115.841
_cell_angle_beta   105.250
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.035
_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  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.264  0.279  0.527  1.0
  Cr  Cr2  1  0.736  0.721  0.473  1.0
  S  S3  1  0.873  0.550  0.747  1.0
  S  S4  1  0.364  0.018  0.729  1.0
  S  S5  1  0.636  0.982  0.271  1.0
  S  S6  1  0.127  0.450  0.253  1.0
[/CIF]
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The compound described by Cr3S4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Cr site, Cr(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1) and three equivalent Cr(2) atoms. In the second S site, S(2) is bonded to two equivalent Cr(1) and three equivalent Cr(2) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Cr3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.490
_cell_length_b   6.073
_cell_length_c   6.634
_cell_angle_alpha   115.841
_cell_angle_beta   105.250
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.035
_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  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.264  0.279  0.527  1.0
  Cr  Cr2  1  0.736  0.721  0.473  1.0
  S  S3  1  0.873  0.550  0.747  1.0
  S  S4  1  0.364  0.018  0.729  1.0
  S  S5  1  0.636  0.982  0.271  1.0
  S  S6  1  0.127  0.450  0.253  1.0
[/CIF]
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