The material described by RbCr3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(4), two equivalent S(5), and three equivalent S(1) atoms. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Cr site, Cr(2) is bonded to one S(3), two equivalent S(2), and three equivalent S(5) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Cr site, Cr(3) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the fourth Cr site, Cr(4) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Rb(1), one Cr(3), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to one Cr(4), two equivalent Cr(1), and two equivalent Cr(2) atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent S(4)Rb2Cr3 square pyramids,  a cornercorner with one S(2)Cr5 trigonal bipyramid, edges with two equivalent S(4)Rb2Cr3 square pyramids, and edges with two equivalent S(2)Cr5 trigonal bipyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Rb(1), one Cr(1), one Cr(2), and two equivalent Cr(3) atoms. In the fourth S site, S(4) is bonded to two equivalent Rb(1), one Cr(1), and two equivalent Cr(4) atoms to form distorted SRb2Cr3 square pyramids that share corners with two equivalent S(4)Rb2Cr3 square pyramids, corners with two equivalent S(2)Cr5 trigonal bipyramids, edges with three equivalent S(4)Rb2Cr3 square pyramids, and edges with two equivalent S(2)Cr5 trigonal bipyramids. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to two equivalent Rb(1) and three equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_RbCr3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.947
_cell_length_b   9.947
_cell_length_c   12.219
_cell_angle_alpha   57.718
_cell_angle_beta   57.718
_cell_angle_gamma   20.459
_symmetry_Int_Tables_number   1
_cell_volume   354.942
_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
  Rb  Rb0  1  0.746  0.746  0.167  1.0
  Rb  Rb1  1  0.254  0.254  0.833  1.0
  Cr  Cr2  1  0.018  0.018  0.229  1.0
  Cr  Cr3  1  0.165  0.165  0.611  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.982  0.982  0.771  1.0
  Cr  Cr6  1  0.835  0.835  0.389  1.0
  Cr  Cr7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.592  0.592  0.080  1.0
  S  S9  1  0.575  0.575  0.608  1.0
  S  S10  1  0.927  0.927  0.152  1.0
  S  S11  1  0.425  0.425  0.392  1.0
  S  S12  1  0.080  0.080  0.349  1.0
  S  S13  1  0.073  0.073  0.848  1.0
  S  S14  1  0.743  0.743  0.616  1.0
  S  S15  1  0.408  0.408  0.920  1.0
  S  S16  1  0.257  0.257  0.384  1.0
  S  S17  1  0.920  0.920  0.651  1.0
[/CIF]
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The material described by RbCr3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(4), two equivalent S(5), and three equivalent S(1) atoms. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Cr site, Cr(2) is bonded to one S(3), two equivalent S(2), and three equivalent S(5) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Cr site, Cr(3) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the fourth Cr site, Cr(4) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Rb(1), one Cr(3), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to one Cr(4), two equivalent Cr(1), and two equivalent Cr(2) atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent S(4)Rb2Cr3 square pyramids,  a cornercorner with one S(2)Cr5 trigonal bipyramid, edges with two equivalent S(4)Rb2Cr3 square pyramids, and edges with two equivalent S(2)Cr5 trigonal bipyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Rb(1), one Cr(1), one Cr(2), and two equivalent Cr(3) atoms. In the fourth S site, S(4) is bonded to two equivalent Rb(1), one Cr(1), and two equivalent Cr(4) atoms to form distorted SRb2Cr3 square pyramids that share corners with two equivalent S(4)Rb2Cr3 square pyramids, corners with two equivalent S(2)Cr5 trigonal bipyramids, edges with three equivalent S(4)Rb2Cr3 square pyramids, and edges with two equivalent S(2)Cr5 trigonal bipyramids. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to two equivalent Rb(1) and three equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_RbCr3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.947
_cell_length_b   9.947
_cell_length_c   12.219
_cell_angle_alpha   57.718
_cell_angle_beta   57.718
_cell_angle_gamma   20.459
_symmetry_Int_Tables_number   1
_cell_volume   354.942
_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
  Rb  Rb0  1  0.746  0.746  0.167  1.0
  Rb  Rb1  1  0.254  0.254  0.833  1.0
  Cr  Cr2  1  0.018  0.018  0.229  1.0
  Cr  Cr3  1  0.165  0.165  0.611  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.982  0.982  0.771  1.0
  Cr  Cr6  1  0.835  0.835  0.389  1.0
  Cr  Cr7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.592  0.592  0.080  1.0
  S  S9  1  0.575  0.575  0.608  1.0
  S  S10  1  0.927  0.927  0.152  1.0
  S  S11  1  0.425  0.425  0.392  1.0
  S  S12  1  0.080  0.080  0.349  1.0
  S  S13  1  0.073  0.073  0.848  1.0
  S  S14  1  0.743  0.743  0.616  1.0
  S  S15  1  0.408  0.408  0.920  1.0
  S  S16  1  0.257  0.257  0.384  1.0
  S  S17  1  0.920  0.920  0.651  1.0
[/CIF]
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