The crystal structure described by Tl3PbBr5 crystallizes in the tetragonal P4_1 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one Br(2), one Br(5), two equivalent Br(3), and two equivalent Br(4) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Br(1), one Br(2), one Br(4), and one Br(5) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one Br(2), one Br(3), one Br(4), and one Br(5) atom. Pb(1) is bonded in a 7-coordinate geometry to one Br(3), two equivalent Br(1), two equivalent Br(2), and two equivalent Br(4) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Tl(2) and two equivalent Pb(1) atoms. In the second Br site, Br(2) 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 third Br site, Br(3) is bonded in a 4-coordinate geometry to one Tl(3), two equivalent Tl(1), and one Pb(1) atom. In the fourth Br site, Br(4) is bonded to one Tl(2), one Tl(3), two equivalent Tl(1), and two equivalent Pb(1) atoms to form distorted corner-sharing BrTl4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the fifth Br site, Br(5) is bonded in a distorted T-shaped geometry to one Tl(1), one Tl(2), and one Tl(3) atom. is represented by the CIF file [CIF]
data_Tl3PbBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.834
_cell_length_b   8.834
_cell_length_c   15.501
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1209.788
_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  0.998  0.813  0.802  1.0
  Tl  Tl1  1  0.881  0.685  0.382  1.0
  Tl  Tl2  1  0.187  0.998  0.052  1.0
  Tl  Tl3  1  0.175  0.361  0.567  1.0
  Tl  Tl4  1  0.685  0.119  0.132  1.0
  Tl  Tl5  1  0.361  0.825  0.317  1.0
  Tl  Tl6  1  0.119  0.315  0.882  1.0
  Tl  Tl7  1  0.002  0.187  0.302  1.0
  Tl  Tl8  1  0.639  0.175  0.817  1.0
  Tl  Tl9  1  0.825  0.639  0.067  1.0
  Tl  Tl10  1  0.315  0.881  0.632  1.0
  Tl  Tl11  1  0.813  0.002  0.552  1.0
  Pb  Pb12  1  0.695  0.513  0.646  1.0
  Pb  Pb13  1  0.487  0.695  0.896  1.0
  Pb  Pb14  1  0.513  0.305  0.396  1.0
  Pb  Pb15  1  0.305  0.487  0.146  1.0
  Br  Br16  1  0.360  0.516  0.756  1.0
  Br  Br17  1  0.493  0.801  0.103  1.0
  Br  Br18  1  0.199  0.493  0.353  1.0
  Br  Br19  1  0.670  0.016  0.350  1.0
  Br  Br20  1  0.649  0.826  0.724  1.0
  Br  Br21  1  0.507  0.199  0.603  1.0
  Br  Br22  1  0.640  0.484  0.256  1.0
  Br  Br23  1  0.484  0.360  0.006  1.0
  Br  Br24  1  0.016  0.330  0.100  1.0
  Br  Br25  1  0.974  0.174  0.706  1.0
  Br  Br26  1  0.801  0.507  0.853  1.0
  Br  Br27  1  0.826  0.974  0.956  1.0
  Br  Br28  1  0.174  0.026  0.456  1.0
  Br  Br29  1  0.174  0.649  0.974  1.0
  Br  Br30  1  0.330  0.984  0.850  1.0
  Br  Br31  1  0.826  0.351  0.474  1.0
  Br  Br32  1  0.984  0.670  0.600  1.0
  Br  Br33  1  0.516  0.640  0.506  1.0
  Br  Br34  1  0.351  0.174  0.224  1.0
  Br  Br35  1  0.026  0.826  0.206  1.0
[/CIF]
.
The crystal structure described by Tl3PbBr5 crystallizes in the tetragonal P4_1 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one Br(2), one Br(5), two equivalent Br(3), and two equivalent Br(4) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Br(1), one Br(2), one Br(4), and one Br(5) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one Br(2), one Br(3), one Br(4), and one Br(5) atom. Pb(1) is bonded in a 7-coordinate geometry to one Br(3), two equivalent Br(1), two equivalent Br(2), and two equivalent Br(4) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Tl(2) and two equivalent Pb(1) atoms. In the second Br site, Br(2) 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 third Br site, Br(3) is bonded in a 4-coordinate geometry to one Tl(3), two equivalent Tl(1), and one Pb(1) atom. In the fourth Br site, Br(4) is bonded to one Tl(2), one Tl(3), two equivalent Tl(1), and two equivalent Pb(1) atoms to form distorted corner-sharing BrTl4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the fifth Br site, Br(5) is bonded in a distorted T-shaped geometry to one Tl(1), one Tl(2), and one Tl(3) atom. is represented by the CIF file [CIF]
data_Tl3PbBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.834
_cell_length_b   8.834
_cell_length_c   15.501
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1209.788
_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  0.998  0.813  0.802  1.0
  Tl  Tl1  1  0.881  0.685  0.382  1.0
  Tl  Tl2  1  0.187  0.998  0.052  1.0
  Tl  Tl3  1  0.175  0.361  0.567  1.0
  Tl  Tl4  1  0.685  0.119  0.132  1.0
  Tl  Tl5  1  0.361  0.825  0.317  1.0
  Tl  Tl6  1  0.119  0.315  0.882  1.0
  Tl  Tl7  1  0.002  0.187  0.302  1.0
  Tl  Tl8  1  0.639  0.175  0.817  1.0
  Tl  Tl9  1  0.825  0.639  0.067  1.0
  Tl  Tl10  1  0.315  0.881  0.632  1.0
  Tl  Tl11  1  0.813  0.002  0.552  1.0
  Pb  Pb12  1  0.695  0.513  0.646  1.0
  Pb  Pb13  1  0.487  0.695  0.896  1.0
  Pb  Pb14  1  0.513  0.305  0.396  1.0
  Pb  Pb15  1  0.305  0.487  0.146  1.0
  Br  Br16  1  0.360  0.516  0.756  1.0
  Br  Br17  1  0.493  0.801  0.103  1.0
  Br  Br18  1  0.199  0.493  0.353  1.0
  Br  Br19  1  0.670  0.016  0.350  1.0
  Br  Br20  1  0.649  0.826  0.724  1.0
  Br  Br21  1  0.507  0.199  0.603  1.0
  Br  Br22  1  0.640  0.484  0.256  1.0
  Br  Br23  1  0.484  0.360  0.006  1.0
  Br  Br24  1  0.016  0.330  0.100  1.0
  Br  Br25  1  0.974  0.174  0.706  1.0
  Br  Br26  1  0.801  0.507  0.853  1.0
  Br  Br27  1  0.826  0.974  0.956  1.0
  Br  Br28  1  0.174  0.026  0.456  1.0
  Br  Br29  1  0.174  0.649  0.974  1.0
  Br  Br30  1  0.330  0.984  0.850  1.0
  Br  Br31  1  0.826  0.351  0.474  1.0
  Br  Br32  1  0.984  0.670  0.600  1.0
  Br  Br33  1  0.516  0.640  0.506  1.0
  Br  Br34  1  0.351  0.174  0.224  1.0
  Br  Br35  1  0.026  0.826  0.206  1.0
[/CIF]
.