The material structure described by RbCrI3 crystallizes in the monoclinic C2 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one I(2), two equivalent I(1), three equivalent I(4), and three equivalent I(6) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one I(1), two equivalent I(2), three equivalent I(3), and three equivalent I(5) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one I(1), one I(2), one I(3), one I(4), one I(5), and one I(6) atom to form face-sharing CrI6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent I(2), two equivalent I(3), and two equivalent I(5) atoms to form face-sharing CrI6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent I(1), two equivalent I(4), and two equivalent I(6) atoms to form face-sharing CrI6 octahedra. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to one Rb(2), two equivalent Rb(1), one Cr(1), and one Cr(3) atom. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Rb(1), two equivalent Rb(2), one Cr(1), and one Cr(2) atom. In the third I site, I(3) is bonded in a 5-coordinate geometry to three equivalent Rb(2), one Cr(1), and one Cr(2) atom. In the fourth I site, I(4) is bonded to three equivalent Rb(1), one Cr(1), and one Cr(3) atom to form a mixture of distorted edge, face, and corner-sharing IRb3Cr2 square pyramids. In the fifth I site, I(5) is bonded to three equivalent Rb(2), one Cr(1), and one Cr(2) atom to form a mixture of distorted face and corner-sharing IRb3Cr2 square pyramids. In the sixth I site, I(6) is bonded to three equivalent Rb(1), one Cr(1), and one Cr(3) atom to form a mixture of distorted edge, face, and corner-sharing IRb3Cr2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.112
_cell_length_b   8.112
_cell_length_c   14.421
_cell_angle_alpha   84.769
_cell_angle_beta   84.769
_cell_angle_gamma   60.120
_symmetry_Int_Tables_number   1
_cell_volume   818.172
_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
  Rb  Rb0  1  0.320  0.348  0.118  1.0
  Rb  Rb1  1  0.652  0.680  0.882  1.0
  Rb  Rb2  1  0.291  0.385  0.619  1.0
  Rb  Rb3  1  0.615  0.709  0.381  1.0
  Cr  Cr4  1  0.967  0.035  0.250  1.0
  Cr  Cr5  1  0.965  0.033  0.750  1.0
  Cr  Cr6  1  0.933  0.067  0.500  1.0
  Cr  Cr7  1  0.004  0.996  0.000  1.0
  I  I8  1  0.144  0.189  0.836  1.0
  I  I9  1  0.811  0.856  0.164  1.0
  I  I10  1  0.783  0.882  0.664  1.0
  I  I11  1  0.118  0.217  0.336  1.0
  I  I12  1  0.612  0.219  0.397  1.0
  I  I13  1  0.781  0.388  0.603  1.0
  I  I14  1  0.682  0.159  0.894  1.0
  I  I15  1  0.841  0.318  0.106  1.0
  I  I16  1  0.099  0.749  0.392  1.0
  I  I17  1  0.251  0.901  0.608  1.0
  I  I18  1  0.158  0.677  0.896  1.0
  I  I19  1  0.323  0.842  0.104  1.0
[/CIF]
.
The material structure described by RbCrI3 crystallizes in the monoclinic C2 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one I(2), two equivalent I(1), three equivalent I(4), and three equivalent I(6) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one I(1), two equivalent I(2), three equivalent I(3), and three equivalent I(5) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one I(1), one I(2), one I(3), one I(4), one I(5), and one I(6) atom to form face-sharing CrI6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent I(2), two equivalent I(3), and two equivalent I(5) atoms to form face-sharing CrI6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent I(1), two equivalent I(4), and two equivalent I(6) atoms to form face-sharing CrI6 octahedra. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to one Rb(2), two equivalent Rb(1), one Cr(1), and one Cr(3) atom. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Rb(1), two equivalent Rb(2), one Cr(1), and one Cr(2) atom. In the third I site, I(3) is bonded in a 5-coordinate geometry to three equivalent Rb(2), one Cr(1), and one Cr(2) atom. In the fourth I site, I(4) is bonded to three equivalent Rb(1), one Cr(1), and one Cr(3) atom to form a mixture of distorted edge, face, and corner-sharing IRb3Cr2 square pyramids. In the fifth I site, I(5) is bonded to three equivalent Rb(2), one Cr(1), and one Cr(2) atom to form a mixture of distorted face and corner-sharing IRb3Cr2 square pyramids. In the sixth I site, I(6) is bonded to three equivalent Rb(1), one Cr(1), and one Cr(3) atom to form a mixture of distorted edge, face, and corner-sharing IRb3Cr2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.112
_cell_length_b   8.112
_cell_length_c   14.421
_cell_angle_alpha   84.769
_cell_angle_beta   84.769
_cell_angle_gamma   60.120
_symmetry_Int_Tables_number   1
_cell_volume   818.172
_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
  Rb  Rb0  1  0.320  0.348  0.118  1.0
  Rb  Rb1  1  0.652  0.680  0.882  1.0
  Rb  Rb2  1  0.291  0.385  0.619  1.0
  Rb  Rb3  1  0.615  0.709  0.381  1.0
  Cr  Cr4  1  0.967  0.035  0.250  1.0
  Cr  Cr5  1  0.965  0.033  0.750  1.0
  Cr  Cr6  1  0.933  0.067  0.500  1.0
  Cr  Cr7  1  0.004  0.996  0.000  1.0
  I  I8  1  0.144  0.189  0.836  1.0
  I  I9  1  0.811  0.856  0.164  1.0
  I  I10  1  0.783  0.882  0.664  1.0
  I  I11  1  0.118  0.217  0.336  1.0
  I  I12  1  0.612  0.219  0.397  1.0
  I  I13  1  0.781  0.388  0.603  1.0
  I  I14  1  0.682  0.159  0.894  1.0
  I  I15  1  0.841  0.318  0.106  1.0
  I  I16  1  0.099  0.749  0.392  1.0
  I  I17  1  0.251  0.901  0.608  1.0
  I  I18  1  0.158  0.677  0.896  1.0
  I  I19  1  0.323  0.842  0.104  1.0
[/CIF]
.