The structure described by Cr2S3 crystallizes in the trigonal P-31c space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Cr site, Cr(2) is bonded to six equivalent S(1) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third Cr site, Cr(3) is bonded to six equivalent S(1) atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   11.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   354.245
_cell_formula_units_Z   4
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  0.667  0.333  0.483  1.0
  Cr  Cr1  1  0.667  0.333  0.017  1.0
  Cr  Cr2  1  0.333  0.667  0.517  1.0
  Cr  Cr3  1  0.333  0.667  0.983  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.667  0.333  0.750  1.0
  Cr  Cr7  1  0.333  0.667  0.250  1.0
  S  S8  1  0.675  0.654  0.883  1.0
  S  S9  1  0.346  0.022  0.883  1.0
  S  S10  1  0.978  0.325  0.883  1.0
  S  S11  1  0.346  0.325  0.617  1.0
  S  S12  1  0.978  0.654  0.617  1.0
  S  S13  1  0.675  0.022  0.617  1.0
  S  S14  1  0.325  0.346  0.117  1.0
  S  S15  1  0.654  0.978  0.117  1.0
  S  S16  1  0.325  0.978  0.383  1.0
  S  S17  1  0.022  0.346  0.383  1.0
  S  S18  1  0.654  0.675  0.383  1.0
  S  S19  1  0.022  0.675  0.117  1.0
[/CIF]
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The structure described by Cr2S3 crystallizes in the trigonal P-31c space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Cr site, Cr(2) is bonded to six equivalent S(1) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third Cr site, Cr(3) is bonded to six equivalent S(1) atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   11.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   354.245
_cell_formula_units_Z   4
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  0.667  0.333  0.483  1.0
  Cr  Cr1  1  0.667  0.333  0.017  1.0
  Cr  Cr2  1  0.333  0.667  0.517  1.0
  Cr  Cr3  1  0.333  0.667  0.983  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.667  0.333  0.750  1.0
  Cr  Cr7  1  0.333  0.667  0.250  1.0
  S  S8  1  0.675  0.654  0.883  1.0
  S  S9  1  0.346  0.022  0.883  1.0
  S  S10  1  0.978  0.325  0.883  1.0
  S  S11  1  0.346  0.325  0.617  1.0
  S  S12  1  0.978  0.654  0.617  1.0
  S  S13  1  0.675  0.022  0.617  1.0
  S  S14  1  0.325  0.346  0.117  1.0
  S  S15  1  0.654  0.978  0.117  1.0
  S  S16  1  0.325  0.978  0.383  1.0
  S  S17  1  0.022  0.346  0.383  1.0
  S  S18  1  0.654  0.675  0.383  1.0
  S  S19  1  0.022  0.675  0.117  1.0
[/CIF]
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