The material described by Tl4GeI6 crystallizes in the tetragonal P4/mnc space group. Tl(1) is bonded in a 4-coordinate geometry to two equivalent I(1) and two equivalent I(2) atoms. Ge(1) is bonded in an octahedral geometry to two equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Tl(1) and one Ge(1) atom to form distorted corner-sharing ITl4Ge square pyramids. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one Ge(1) atom. is represented by the CIF card [CIF]
data_Tl4GeI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.282
_cell_length_b   9.282
_cell_length_c   10.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   888.221
_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  0.152  0.652  0.250  1.0
  Tl  Tl1  1  0.848  0.348  0.750  1.0
  Tl  Tl2  1  0.848  0.348  0.250  1.0
  Tl  Tl3  1  0.348  0.152  0.250  1.0
  Tl  Tl4  1  0.152  0.652  0.750  1.0
  Tl  Tl5  1  0.652  0.848  0.750  1.0
  Tl  Tl6  1  0.652  0.848  0.250  1.0
  Tl  Tl7  1  0.348  0.152  0.750  1.0
  Ge  Ge8  1  0.000  0.000  0.000  1.0
  Ge  Ge9  1  0.500  0.500  0.500  1.0
  I  I10  1  0.000  0.000  0.290  1.0
  I  I11  1  0.000  0.000  0.710  1.0
  I  I12  1  0.500  0.500  0.210  1.0
  I  I13  1  0.500  0.500  0.790  1.0
  I  I14  1  0.136  0.301  0.000  1.0
  I  I15  1  0.864  0.699  0.000  1.0
  I  I16  1  0.699  0.136  0.000  1.0
  I  I17  1  0.364  0.801  0.500  1.0
  I  I18  1  0.301  0.864  0.000  1.0
  I  I19  1  0.636  0.199  0.500  1.0
  I  I20  1  0.801  0.636  0.500  1.0
  I  I21  1  0.199  0.364  0.500  1.0
[/CIF]
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The material described by Tl4GeI6 crystallizes in the tetragonal P4/mnc space group. Tl(1) is bonded in a 4-coordinate geometry to two equivalent I(1) and two equivalent I(2) atoms. Ge(1) is bonded in an octahedral geometry to two equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Tl(1) and one Ge(1) atom to form distorted corner-sharing ITl4Ge square pyramids. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one Ge(1) atom. is represented by the CIF card [CIF]
data_Tl4GeI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.282
_cell_length_b   9.282
_cell_length_c   10.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   888.221
_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  0.152  0.652  0.250  1.0
  Tl  Tl1  1  0.848  0.348  0.750  1.0
  Tl  Tl2  1  0.848  0.348  0.250  1.0
  Tl  Tl3  1  0.348  0.152  0.250  1.0
  Tl  Tl4  1  0.152  0.652  0.750  1.0
  Tl  Tl5  1  0.652  0.848  0.750  1.0
  Tl  Tl6  1  0.652  0.848  0.250  1.0
  Tl  Tl7  1  0.348  0.152  0.750  1.0
  Ge  Ge8  1  0.000  0.000  0.000  1.0
  Ge  Ge9  1  0.500  0.500  0.500  1.0
  I  I10  1  0.000  0.000  0.290  1.0
  I  I11  1  0.000  0.000  0.710  1.0
  I  I12  1  0.500  0.500  0.210  1.0
  I  I13  1  0.500  0.500  0.790  1.0
  I  I14  1  0.136  0.301  0.000  1.0
  I  I15  1  0.864  0.699  0.000  1.0
  I  I16  1  0.699  0.136  0.000  1.0
  I  I17  1  0.364  0.801  0.500  1.0
  I  I18  1  0.301  0.864  0.000  1.0
  I  I19  1  0.636  0.199  0.500  1.0
  I  I20  1  0.801  0.636  0.500  1.0
  I  I21  1  0.199  0.364  0.500  1.0
[/CIF]
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