The crystal structure described by Tl3PbI5 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to one I(3), one I(4), and one I(5) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one I(1), one I(2), one I(3), one I(4), and two equivalent I(5) atoms. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one I(2), one I(3), and one I(4) atom. Pb(1) is bonded to one I(1), one I(4), one I(5), two equivalent I(2), and two equivalent I(3) atoms to form distorted edge-sharing PbI7 pentagonal bipyramids. There are five inequivalent I sites. In the first I site, I(5) is bonded in a 3-coordinate geometry to one Tl(1), two equivalent Tl(2), and one Pb(1) atom. In the second I site, I(1) is bonded in a distorted single-bond geometry to one Tl(2) and one Pb(1) atom. In the third I site, I(2) is bonded in a 4-coordinate geometry to one Tl(2), one Tl(3), and two equivalent Pb(1) atoms. In the fourth I site, I(3) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), and two equivalent Pb(1) atoms. In the fifth I site, I(4) is bonded in a see-saw-like geometry to one Tl(1), one Tl(2), one Tl(3), and one Pb(1) atom. is represented by the CIF file [CIF]
data_Tl3PbI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.123
_cell_length_b   9.833
_cell_length_c   16.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1488.174
_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
  Tl  Tl0  1  0.776  0.704  0.447  1.0
  Tl  Tl1  1  0.276  0.796  0.553  1.0
  Tl  Tl2  1  0.224  0.204  0.053  1.0
  Tl  Tl3  1  0.724  0.296  0.947  1.0
  Tl  Tl4  1  0.921  0.168  0.526  1.0
  Tl  Tl5  1  0.421  0.332  0.474  1.0
  Tl  Tl6  1  0.079  0.668  0.974  1.0
  Tl  Tl7  1  0.579  0.832  0.026  1.0
  Tl  Tl8  1  0.938  0.091  0.217  1.0
  Tl  Tl9  1  0.438  0.409  0.783  1.0
  Tl  Tl10  1  0.062  0.591  0.283  1.0
  Tl  Tl11  1  0.562  0.909  0.717  1.0
  Pb  Pb12  1  0.579  0.451  0.205  1.0
  Pb  Pb13  1  0.079  0.049  0.795  1.0
  Pb  Pb14  1  0.421  0.951  0.295  1.0
  Pb  Pb15  1  0.921  0.549  0.705  1.0
  I  I16  1  0.728  0.651  0.853  1.0
  I  I17  1  0.228  0.849  0.147  1.0
  I  I18  1  0.272  0.151  0.647  1.0
  I  I19  1  0.772  0.349  0.353  1.0
  I  I20  1  0.272  0.285  0.276  1.0
  I  I21  1  0.772  0.215  0.724  1.0
  I  I22  1  0.728  0.785  0.224  1.0
  I  I23  1  0.228  0.715  0.776  1.0
  I  I24  1  0.915  0.855  0.636  1.0
  I  I25  1  0.415  0.645  0.364  1.0
  I  I26  1  0.085  0.355  0.864  1.0
  I  I27  1  0.585  0.145  0.136  1.0
  I  I28  1  0.597  0.559  0.610  1.0
  I  I29  1  0.097  0.941  0.390  1.0
  I  I30  1  0.403  0.059  0.890  1.0
  I  I31  1  0.903  0.441  0.110  1.0
  I  I32  1  0.080  0.496  0.527  1.0
  I  I33  1  0.580  0.004  0.473  1.0
  I  I34  1  0.920  0.996  0.973  1.0
  I  I35  1  0.420  0.504  0.027  1.0
[/CIF]
.
The crystal structure described by Tl3PbI5 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to one I(3), one I(4), and one I(5) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one I(1), one I(2), one I(3), one I(4), and two equivalent I(5) atoms. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one I(2), one I(3), and one I(4) atom. Pb(1) is bonded to one I(1), one I(4), one I(5), two equivalent I(2), and two equivalent I(3) atoms to form distorted edge-sharing PbI7 pentagonal bipyramids. There are five inequivalent I sites. In the first I site, I(5) is bonded in a 3-coordinate geometry to one Tl(1), two equivalent Tl(2), and one Pb(1) atom. In the second I site, I(1) is bonded in a distorted single-bond geometry to one Tl(2) and one Pb(1) atom. In the third I site, I(2) is bonded in a 4-coordinate geometry to one Tl(2), one Tl(3), and two equivalent Pb(1) atoms. In the fourth I site, I(3) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), and two equivalent Pb(1) atoms. In the fifth I site, I(4) is bonded in a see-saw-like geometry to one Tl(1), one Tl(2), one Tl(3), and one Pb(1) atom. is represented by the CIF file [CIF]
data_Tl3PbI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.123
_cell_length_b   9.833
_cell_length_c   16.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1488.174
_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
  Tl  Tl0  1  0.776  0.704  0.447  1.0
  Tl  Tl1  1  0.276  0.796  0.553  1.0
  Tl  Tl2  1  0.224  0.204  0.053  1.0
  Tl  Tl3  1  0.724  0.296  0.947  1.0
  Tl  Tl4  1  0.921  0.168  0.526  1.0
  Tl  Tl5  1  0.421  0.332  0.474  1.0
  Tl  Tl6  1  0.079  0.668  0.974  1.0
  Tl  Tl7  1  0.579  0.832  0.026  1.0
  Tl  Tl8  1  0.938  0.091  0.217  1.0
  Tl  Tl9  1  0.438  0.409  0.783  1.0
  Tl  Tl10  1  0.062  0.591  0.283  1.0
  Tl  Tl11  1  0.562  0.909  0.717  1.0
  Pb  Pb12  1  0.579  0.451  0.205  1.0
  Pb  Pb13  1  0.079  0.049  0.795  1.0
  Pb  Pb14  1  0.421  0.951  0.295  1.0
  Pb  Pb15  1  0.921  0.549  0.705  1.0
  I  I16  1  0.728  0.651  0.853  1.0
  I  I17  1  0.228  0.849  0.147  1.0
  I  I18  1  0.272  0.151  0.647  1.0
  I  I19  1  0.772  0.349  0.353  1.0
  I  I20  1  0.272  0.285  0.276  1.0
  I  I21  1  0.772  0.215  0.724  1.0
  I  I22  1  0.728  0.785  0.224  1.0
  I  I23  1  0.228  0.715  0.776  1.0
  I  I24  1  0.915  0.855  0.636  1.0
  I  I25  1  0.415  0.645  0.364  1.0
  I  I26  1  0.085  0.355  0.864  1.0
  I  I27  1  0.585  0.145  0.136  1.0
  I  I28  1  0.597  0.559  0.610  1.0
  I  I29  1  0.097  0.941  0.390  1.0
  I  I30  1  0.403  0.059  0.890  1.0
  I  I31  1  0.903  0.441  0.110  1.0
  I  I32  1  0.080  0.496  0.527  1.0
  I  I33  1  0.580  0.004  0.473  1.0
  I  I34  1  0.920  0.996  0.973  1.0
  I  I35  1  0.420  0.504  0.027  1.0
[/CIF]
.