The material described by Cr2S3 crystallizes in the trigonal R3 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 51°. 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 face and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Cr site, Cr(3) is bonded to three equivalent S(1) and three equivalent S(2) 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(2) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. 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), one Cr(2), one Cr(3), and one Cr(4) 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(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.518
_cell_length_b   6.518
_cell_length_c   6.518
_cell_angle_alpha   53.910
_cell_angle_beta   53.910
_cell_angle_gamma   53.910
_symmetry_Int_Tables_number   1
_cell_volume   167.981
_cell_formula_units_Z   2
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  0.674  0.674  0.674  1.0
  Cr  Cr1  1  0.496  0.496  0.496  1.0
  Cr  Cr2  1  1.000  1.000  1.000  1.0
  Cr  Cr3  1  0.330  0.330  0.330  1.0
  S  S4  1  0.910  0.258  0.589  1.0
  S  S5  1  0.406  0.090  0.748  1.0
  S  S6  1  0.589  0.910  0.258  1.0
  S  S7  1  0.090  0.748  0.406  1.0
  S  S8  1  0.748  0.406  0.090  1.0
  S  S9  1  0.258  0.589  0.910  1.0
[/CIF]
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The material described by Cr2S3 crystallizes in the trigonal R3 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 51°. 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 face and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Cr site, Cr(3) is bonded to three equivalent S(1) and three equivalent S(2) 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(2) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. 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), one Cr(2), one Cr(3), and one Cr(4) 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(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.518
_cell_length_b   6.518
_cell_length_c   6.518
_cell_angle_alpha   53.910
_cell_angle_beta   53.910
_cell_angle_gamma   53.910
_symmetry_Int_Tables_number   1
_cell_volume   167.981
_cell_formula_units_Z   2
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  0.674  0.674  0.674  1.0
  Cr  Cr1  1  0.496  0.496  0.496  1.0
  Cr  Cr2  1  1.000  1.000  1.000  1.0
  Cr  Cr3  1  0.330  0.330  0.330  1.0
  S  S4  1  0.910  0.258  0.589  1.0
  S  S5  1  0.406  0.090  0.748  1.0
  S  S6  1  0.589  0.910  0.258  1.0
  S  S7  1  0.090  0.748  0.406  1.0
  S  S8  1  0.748  0.406  0.090  1.0
  S  S9  1  0.258  0.589  0.910  1.0
[/CIF]
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