The material described by RbCrI3 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a distorted q6 geometry to three equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form face-sharing CrI6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form face-sharing CrI6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Rb(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner, edge, and face-sharing IRb3Cr2 square pyramids. In the second I site, I(2) is bonded to three equivalent Rb(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner, edge, and face-sharing IRb3Cr2 square pyramids. is represented by the CIF file [CIF]
data_RbCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.085
_cell_length_b   8.085
_cell_length_c   7.025
_cell_angle_alpha   85.405
_cell_angle_beta   85.405
_cell_angle_gamma   60.174
_symmetry_Int_Tables_number   1
_cell_volume   396.637
_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  0.338  0.338  0.740  1.0
  Rb  Rb1  1  0.662  0.662  0.260  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  I  I4  1  0.834  0.834  0.809  1.0
  I  I5  1  0.840  0.323  0.721  1.0
  I  I6  1  0.323  0.840  0.721  1.0
  I  I7  1  0.677  0.160  0.279  1.0
  I  I8  1  0.160  0.677  0.279  1.0
  I  I9  1  0.166  0.166  0.191  1.0
[/CIF]
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The material described by RbCrI3 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a distorted q6 geometry to three equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form face-sharing CrI6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form face-sharing CrI6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Rb(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner, edge, and face-sharing IRb3Cr2 square pyramids. In the second I site, I(2) is bonded to three equivalent Rb(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner, edge, and face-sharing IRb3Cr2 square pyramids. is represented by the CIF file [CIF]
data_RbCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.085
_cell_length_b   8.085
_cell_length_c   7.025
_cell_angle_alpha   85.405
_cell_angle_beta   85.405
_cell_angle_gamma   60.174
_symmetry_Int_Tables_number   1
_cell_volume   396.637
_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  0.338  0.338  0.740  1.0
  Rb  Rb1  1  0.662  0.662  0.260  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  I  I4  1  0.834  0.834  0.809  1.0
  I  I5  1  0.840  0.323  0.721  1.0
  I  I6  1  0.323  0.840  0.721  1.0
  I  I7  1  0.677  0.160  0.279  1.0
  I  I8  1  0.160  0.677  0.279  1.0
  I  I9  1  0.166  0.166  0.191  1.0
[/CIF]
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