The material described by RbPbI3 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 9-coordinate geometry to two equivalent I(1), three equivalent I(3), and four equivalent I(2) atoms. Pb(1) is bonded to one I(2), two equivalent I(3), and three equivalent I(1) atoms to form edge-sharing PbI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Rb(1) and three equivalent Pb(1) atoms to form distorted IRb2Pb3 trigonal bipyramids that share corners with three equivalent I(2)Rb4Pb square pyramids, corners with four equivalent I(1)Rb2Pb3 trigonal bipyramids, corners with six equivalent I(3)Rb3Pb2 trigonal bipyramids, edges with four equivalent I(2)Rb4Pb square pyramids, edges with two equivalent I(1)Rb2Pb3 trigonal bipyramids, and edges with three equivalent I(3)Rb3Pb2 trigonal bipyramids. In the second I site, I(2) is bonded to four equivalent Rb(1) and one Pb(1) atom to form IRb4Pb square pyramids that share corners with four equivalent I(2)Rb4Pb square pyramids, corners with three equivalent I(1)Rb2Pb3 trigonal bipyramids, corners with six equivalent I(3)Rb3Pb2 trigonal bipyramids, edges with four equivalent I(2)Rb4Pb square pyramids, edges with four equivalent I(1)Rb2Pb3 trigonal bipyramids, and edges with four equivalent I(3)Rb3Pb2 trigonal bipyramids. In the third I site, I(3) is bonded to three equivalent Rb(1) and two equivalent Pb(1) atoms to form distorted IRb3Pb2 trigonal bipyramids that share corners with six equivalent I(2)Rb4Pb square pyramids, corners with six equivalent I(1)Rb2Pb3 trigonal bipyramids, edges with four equivalent I(2)Rb4Pb square pyramids, edges with three equivalent I(1)Rb2Pb3 trigonal bipyramids, and edges with four equivalent I(3)Rb3Pb2 trigonal bipyramids. is represented by the CIF file [CIF]
data_RbPbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.829
_cell_length_b   10.468
_cell_length_c   17.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   886.200
_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  0.750  0.916  0.675  1.0
  Rb  Rb1  1  0.250  0.084  0.325  1.0
  Rb  Rb2  1  0.750  0.416  0.825  1.0
  Rb  Rb3  1  0.250  0.584  0.175  1.0
  Pb  Pb4  1  0.750  0.666  0.441  1.0
  Pb  Pb5  1  0.250  0.834  0.941  1.0
  Pb  Pb6  1  0.750  0.166  0.059  1.0
  Pb  Pb7  1  0.250  0.334  0.559  1.0
  I  I8  1  0.250  0.475  0.385  1.0
  I  I9  1  0.250  0.975  0.115  1.0
  I  I10  1  0.750  0.025  0.885  1.0
  I  I11  1  0.750  0.304  0.215  1.0
  I  I12  1  0.750  0.804  0.285  1.0
  I  I13  1  0.250  0.196  0.715  1.0
  I  I14  1  0.250  0.840  0.509  1.0
  I  I15  1  0.250  0.696  0.785  1.0
  I  I16  1  0.750  0.660  0.009  1.0
  I  I17  1  0.750  0.160  0.491  1.0
  I  I18  1  0.250  0.340  0.991  1.0
  I  I19  1  0.750  0.525  0.615  1.0
[/CIF]
.
The material described by RbPbI3 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 9-coordinate geometry to two equivalent I(1), three equivalent I(3), and four equivalent I(2) atoms. Pb(1) is bonded to one I(2), two equivalent I(3), and three equivalent I(1) atoms to form edge-sharing PbI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Rb(1) and three equivalent Pb(1) atoms to form distorted IRb2Pb3 trigonal bipyramids that share corners with three equivalent I(2)Rb4Pb square pyramids, corners with four equivalent I(1)Rb2Pb3 trigonal bipyramids, corners with six equivalent I(3)Rb3Pb2 trigonal bipyramids, edges with four equivalent I(2)Rb4Pb square pyramids, edges with two equivalent I(1)Rb2Pb3 trigonal bipyramids, and edges with three equivalent I(3)Rb3Pb2 trigonal bipyramids. In the second I site, I(2) is bonded to four equivalent Rb(1) and one Pb(1) atom to form IRb4Pb square pyramids that share corners with four equivalent I(2)Rb4Pb square pyramids, corners with three equivalent I(1)Rb2Pb3 trigonal bipyramids, corners with six equivalent I(3)Rb3Pb2 trigonal bipyramids, edges with four equivalent I(2)Rb4Pb square pyramids, edges with four equivalent I(1)Rb2Pb3 trigonal bipyramids, and edges with four equivalent I(3)Rb3Pb2 trigonal bipyramids. In the third I site, I(3) is bonded to three equivalent Rb(1) and two equivalent Pb(1) atoms to form distorted IRb3Pb2 trigonal bipyramids that share corners with six equivalent I(2)Rb4Pb square pyramids, corners with six equivalent I(1)Rb2Pb3 trigonal bipyramids, edges with four equivalent I(2)Rb4Pb square pyramids, edges with three equivalent I(1)Rb2Pb3 trigonal bipyramids, and edges with four equivalent I(3)Rb3Pb2 trigonal bipyramids. is represented by the CIF file [CIF]
data_RbPbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.829
_cell_length_b   10.468
_cell_length_c   17.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   886.200
_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  0.750  0.916  0.675  1.0
  Rb  Rb1  1  0.250  0.084  0.325  1.0
  Rb  Rb2  1  0.750  0.416  0.825  1.0
  Rb  Rb3  1  0.250  0.584  0.175  1.0
  Pb  Pb4  1  0.750  0.666  0.441  1.0
  Pb  Pb5  1  0.250  0.834  0.941  1.0
  Pb  Pb6  1  0.750  0.166  0.059  1.0
  Pb  Pb7  1  0.250  0.334  0.559  1.0
  I  I8  1  0.250  0.475  0.385  1.0
  I  I9  1  0.250  0.975  0.115  1.0
  I  I10  1  0.750  0.025  0.885  1.0
  I  I11  1  0.750  0.304  0.215  1.0
  I  I12  1  0.750  0.804  0.285  1.0
  I  I13  1  0.250  0.196  0.715  1.0
  I  I14  1  0.250  0.840  0.509  1.0
  I  I15  1  0.250  0.696  0.785  1.0
  I  I16  1  0.750  0.660  0.009  1.0
  I  I17  1  0.750  0.160  0.491  1.0
  I  I18  1  0.250  0.340  0.991  1.0
  I  I19  1  0.750  0.525  0.615  1.0
[/CIF]
.