The structure described by Cr2S3 crystallizes in the trigonal P3 space group. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Cr site, Cr(2) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Cr site, Cr(3) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth Cr site, Cr(4) is bonded to three equivalent S(1) and three equivalent S(4) atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fifth Cr site, Cr(5) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the sixth Cr site, Cr(6) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the seventh Cr site, Cr(7) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the eighth Cr site, Cr(8) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(4), one Cr(5), one Cr(6), and one Cr(7) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), one Cr(3), and one Cr(8) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(5), one Cr(6), and one Cr(7) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), one Cr(4), and one Cr(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   10.943
_cell_length_c   5.954
_cell_angle_alpha   90.000
_cell_angle_beta   120.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.923
_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  0.258  0.333  1.0
  Cr  Cr1  1  0.667  0.989  0.333  1.0
  Cr  Cr2  1  0.000  0.005  0.000  1.0
  Cr  Cr3  1  0.333  0.749  0.667  1.0
  Cr  Cr4  1  0.333  0.495  0.667  1.0
  Cr  Cr5  1  0.667  0.505  0.333  1.0
  Cr  Cr6  1  0.000  0.500  0.000  1.0
  Cr  Cr7  1  0.333  0.005  0.667  1.0
  S  S8  1  0.663  0.620  0.992  1.0
  S  S9  1  0.986  0.122  0.657  1.0
  S  S10  1  0.671  0.379  0.664  1.0
  S  S11  1  0.008  0.620  0.670  1.0
  S  S12  1  0.343  0.122  0.329  1.0
  S  S13  1  0.336  0.379  0.006  1.0
  S  S14  1  0.994  0.379  0.329  1.0
  S  S15  1  0.326  0.876  0.991  1.0
  S  S16  1  0.330  0.620  0.337  1.0
  S  S17  1  0.671  0.122  0.014  1.0
  S  S18  1  0.009  0.876  0.336  1.0
  S  S19  1  0.664  0.876  0.674  1.0
[/CIF]
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The structure described by Cr2S3 crystallizes in the trigonal P3 space group. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Cr site, Cr(2) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Cr site, Cr(3) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth Cr site, Cr(4) is bonded to three equivalent S(1) and three equivalent S(4) atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fifth Cr site, Cr(5) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the sixth Cr site, Cr(6) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the seventh Cr site, Cr(7) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the eighth Cr site, Cr(8) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(4), one Cr(5), one Cr(6), and one Cr(7) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), one Cr(3), and one Cr(8) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(5), one Cr(6), and one Cr(7) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), one Cr(4), and one Cr(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   10.943
_cell_length_c   5.954
_cell_angle_alpha   90.000
_cell_angle_beta   120.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.923
_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  0.258  0.333  1.0
  Cr  Cr1  1  0.667  0.989  0.333  1.0
  Cr  Cr2  1  0.000  0.005  0.000  1.0
  Cr  Cr3  1  0.333  0.749  0.667  1.0
  Cr  Cr4  1  0.333  0.495  0.667  1.0
  Cr  Cr5  1  0.667  0.505  0.333  1.0
  Cr  Cr6  1  0.000  0.500  0.000  1.0
  Cr  Cr7  1  0.333  0.005  0.667  1.0
  S  S8  1  0.663  0.620  0.992  1.0
  S  S9  1  0.986  0.122  0.657  1.0
  S  S10  1  0.671  0.379  0.664  1.0
  S  S11  1  0.008  0.620  0.670  1.0
  S  S12  1  0.343  0.122  0.329  1.0
  S  S13  1  0.336  0.379  0.006  1.0
  S  S14  1  0.994  0.379  0.329  1.0
  S  S15  1  0.326  0.876  0.991  1.0
  S  S16  1  0.330  0.620  0.337  1.0
  S  S17  1  0.671  0.122  0.014  1.0
  S  S18  1  0.009  0.876  0.336  1.0
  S  S19  1  0.664  0.876  0.674  1.0
[/CIF]
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