The material structure described by TlFeTl2Cl5 crystallizes in the tetragonal I4/mcm space group. The structure consists of four 7440-28-0 atoms inside a FeTl2Cl5 framework. In the FeTl2Cl5 framework, Fe(1) is bonded in a tetrahedral geometry to four equivalent Cl(2) atoms. Tl(2) is bonded in a 4-coordinate geometry to two equivalent Cl(1) and two equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a square co-planar geometry to four equivalent Tl(2) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Fe(1) and one Tl(2) atom. is represented by the CIF file [CIF]
data_Tl3FeCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.364
_cell_length_b   9.364
_cell_length_c   9.364
_cell_angle_alpha   126.679
_cell_angle_beta   126.679
_cell_angle_gamma   78.781
_symmetry_Int_Tables_number   1
_cell_volume   511.056
_cell_formula_units_Z   2
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  0.250  0.250  0.000  1.0
  Tl  Tl1  1  0.750  0.750  0.000  1.0
  Tl  Tl2  1  0.341  0.841  0.182  1.0
  Tl  Tl3  1  0.841  0.659  0.500  1.0
  Tl  Tl4  1  0.159  0.341  0.500  1.0
  Tl  Tl5  1  0.659  0.159  0.818  1.0
  Fe  Fe6  1  0.750  0.250  0.500  1.0
  Fe  Fe7  1  0.250  0.750  0.500  1.0
  Cl  Cl8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.500  0.500  0.000  1.0
  Cl  Cl10  1  0.001  0.501  0.191  1.0
  Cl  Cl11  1  0.690  0.190  0.191  1.0
  Cl  Cl12  1  0.999  0.499  0.809  1.0
  Cl  Cl13  1  0.499  0.690  0.500  1.0
  Cl  Cl14  1  0.190  0.999  0.500  1.0
  Cl  Cl15  1  0.501  0.310  0.500  1.0
  Cl  Cl16  1  0.310  0.810  0.809  1.0
  Cl  Cl17  1  0.810  0.001  0.500  1.0
[/CIF]
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The material structure described by TlFeTl2Cl5 crystallizes in the tetragonal I4/mcm space group. The structure consists of four 7440-28-0 atoms inside a FeTl2Cl5 framework. In the FeTl2Cl5 framework, Fe(1) is bonded in a tetrahedral geometry to four equivalent Cl(2) atoms. Tl(2) is bonded in a 4-coordinate geometry to two equivalent Cl(1) and two equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a square co-planar geometry to four equivalent Tl(2) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Fe(1) and one Tl(2) atom. is represented by the CIF file [CIF]
data_Tl3FeCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.364
_cell_length_b   9.364
_cell_length_c   9.364
_cell_angle_alpha   126.679
_cell_angle_beta   126.679
_cell_angle_gamma   78.781
_symmetry_Int_Tables_number   1
_cell_volume   511.056
_cell_formula_units_Z   2
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  0.250  0.250  0.000  1.0
  Tl  Tl1  1  0.750  0.750  0.000  1.0
  Tl  Tl2  1  0.341  0.841  0.182  1.0
  Tl  Tl3  1  0.841  0.659  0.500  1.0
  Tl  Tl4  1  0.159  0.341  0.500  1.0
  Tl  Tl5  1  0.659  0.159  0.818  1.0
  Fe  Fe6  1  0.750  0.250  0.500  1.0
  Fe  Fe7  1  0.250  0.750  0.500  1.0
  Cl  Cl8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.500  0.500  0.000  1.0
  Cl  Cl10  1  0.001  0.501  0.191  1.0
  Cl  Cl11  1  0.690  0.190  0.191  1.0
  Cl  Cl12  1  0.999  0.499  0.809  1.0
  Cl  Cl13  1  0.499  0.690  0.500  1.0
  Cl  Cl14  1  0.190  0.999  0.500  1.0
  Cl  Cl15  1  0.501  0.310  0.500  1.0
  Cl  Cl16  1  0.310  0.810  0.809  1.0
  Cl  Cl17  1  0.810  0.001  0.500  1.0
[/CIF]
.