The crystal structure described by TlFeI3 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one I(2), two equivalent I(1), and three equivalent I(3) atoms to form edge-sharing FeI6 octahedra. Tl(1) is bonded in a 4-coordinate geometry to four equivalent I(2) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Fe(1) and four equivalent Tl(1) atoms. In the third I site, I(3) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TlFeI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.010
_cell_length_b   9.824
_cell_length_c   16.127
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   635.307
_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  0.750  0.557  0.173  1.0
  Tl  Tl1  1  0.750  0.057  0.327  1.0
  Tl  Tl2  1  0.250  0.443  0.827  1.0
  Tl  Tl3  1  0.250  0.943  0.673  1.0
  Fe  Fe4  1  0.250  0.649  0.451  1.0
  Fe  Fe5  1  0.750  0.351  0.549  1.0
  Fe  Fe6  1  0.750  0.851  0.951  1.0
  Fe  Fe7  1  0.250  0.149  0.049  1.0
  I  I8  1  0.250  0.689  1.000  1.0
  I  I9  1  0.750  0.733  0.801  1.0
  I  I10  1  0.750  0.487  0.410  1.0
  I  I11  1  0.750  0.233  0.699  1.0
  I  I12  1  0.250  0.013  0.910  1.0
  I  I13  1  0.250  0.189  0.500  1.0
  I  I14  1  0.250  0.513  0.590  1.0
  I  I15  1  0.750  0.311  0.000  1.0
  I  I16  1  0.750  0.811  0.500  1.0
  I  I17  1  0.750  0.987  0.090  1.0
  I  I18  1  0.250  0.267  0.199  1.0
  I  I19  1  0.250  0.767  0.301  1.0
[/CIF]
.
The crystal structure described by TlFeI3 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one I(2), two equivalent I(1), and three equivalent I(3) atoms to form edge-sharing FeI6 octahedra. Tl(1) is bonded in a 4-coordinate geometry to four equivalent I(2) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Fe(1) and four equivalent Tl(1) atoms. In the third I site, I(3) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TlFeI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.010
_cell_length_b   9.824
_cell_length_c   16.127
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   635.307
_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  0.750  0.557  0.173  1.0
  Tl  Tl1  1  0.750  0.057  0.327  1.0
  Tl  Tl2  1  0.250  0.443  0.827  1.0
  Tl  Tl3  1  0.250  0.943  0.673  1.0
  Fe  Fe4  1  0.250  0.649  0.451  1.0
  Fe  Fe5  1  0.750  0.351  0.549  1.0
  Fe  Fe6  1  0.750  0.851  0.951  1.0
  Fe  Fe7  1  0.250  0.149  0.049  1.0
  I  I8  1  0.250  0.689  1.000  1.0
  I  I9  1  0.750  0.733  0.801  1.0
  I  I10  1  0.750  0.487  0.410  1.0
  I  I11  1  0.750  0.233  0.699  1.0
  I  I12  1  0.250  0.013  0.910  1.0
  I  I13  1  0.250  0.189  0.500  1.0
  I  I14  1  0.250  0.513  0.590  1.0
  I  I15  1  0.750  0.311  0.000  1.0
  I  I16  1  0.750  0.811  0.500  1.0
  I  I17  1  0.750  0.987  0.090  1.0
  I  I18  1  0.250  0.267  0.199  1.0
  I  I19  1  0.250  0.767  0.301  1.0
[/CIF]
.