The material structure described by Cr2S3 crystallizes in the trigonal R-3 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 corner, edge, and face-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 face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the third Cr site, Cr(3) 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 44°. 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 card [CIF]
data_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.619
_cell_length_b   6.619
_cell_length_c   6.619
_cell_angle_alpha   54.061
_cell_angle_beta   54.061
_cell_angle_gamma   54.061
_symmetry_Int_Tables_number   1
_cell_volume   176.604
_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  0.678  0.678  0.678  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.322  0.322  0.322  1.0
  S  S4  1  0.599  0.900  0.267  1.0
  S  S5  1  0.733  0.401  0.100  1.0
  S  S6  1  0.267  0.599  0.900  1.0
  S  S7  1  0.401  0.100  0.733  1.0
  S  S8  1  0.100  0.733  0.401  1.0
  S  S9  1  0.900  0.267  0.599  1.0
[/CIF]
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The material structure described by Cr2S3 crystallizes in the trigonal R-3 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 corner, edge, and face-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 face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the third Cr site, Cr(3) 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 44°. 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 card [CIF]
data_Cr2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.619
_cell_length_b   6.619
_cell_length_c   6.619
_cell_angle_alpha   54.061
_cell_angle_beta   54.061
_cell_angle_gamma   54.061
_symmetry_Int_Tables_number   1
_cell_volume   176.604
_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  0.678  0.678  0.678  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.322  0.322  0.322  1.0
  S  S4  1  0.599  0.900  0.267  1.0
  S  S5  1  0.733  0.401  0.100  1.0
  S  S6  1  0.267  0.599  0.900  1.0
  S  S7  1  0.401  0.100  0.733  1.0
  S  S8  1  0.100  0.733  0.401  1.0
  S  S9  1  0.900  0.267  0.599  1.0
[/CIF]
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