The compound described by Tl2GeTe5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to four equivalent Te(4) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to four equivalent Te(1) atoms. Ge(1) is bonded to two equivalent Te(2) and two equivalent Te(4) atoms to form edge-sharing GeTe4 tetrahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to four equivalent Tl(2) and two equivalent Te(3) atoms. In the second Te site, Te(2) is bonded in an L-shaped geometry to two equivalent Ge(1) atoms. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to two equivalent Te(1) and two equivalent Te(4) atoms. In the fourth Te site, Te(4) is bonded to two equivalent Tl(1), one Ge(1), and one Te(3) atom to form a mixture of distorted corner and edge-sharing TeTl2GeTe trigonal pyramids. is represented by the CIF file [CIF]
data_Tl2GeTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.449
_cell_length_b   8.449
_cell_length_c   15.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1075.232
_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  0.000  0.000  0.621  1.0
  Tl  Tl1  1  0.500  0.500  0.379  1.0
  Tl  Tl2  1  0.000  0.000  0.379  1.0
  Tl  Tl3  1  0.500  0.500  0.621  1.0
  Tl  Tl4  1  0.000  0.000  0.878  1.0
  Tl  Tl5  1  0.500  0.500  0.122  1.0
  Tl  Tl6  1  0.000  0.000  0.122  1.0
  Tl  Tl7  1  0.500  0.500  0.878  1.0
  Ge  Ge8  1  0.500  0.000  0.382  1.0
  Ge  Ge9  1  0.500  0.000  0.618  1.0
  Ge  Ge10  1  0.000  0.500  0.382  1.0
  Ge  Ge11  1  0.000  0.500  0.618  1.0
  Te  Te12  1  0.686  0.186  0.000  1.0
  Te  Te13  1  0.314  0.814  0.000  1.0
  Te  Te14  1  0.835  0.335  0.500  1.0
  Te  Te15  1  0.165  0.665  0.500  1.0
  Te  Te16  1  0.186  0.314  0.000  1.0
  Te  Te17  1  0.814  0.686  0.000  1.0
  Te  Te18  1  0.500  0.000  0.128  1.0
  Te  Te19  1  0.500  0.000  0.872  1.0
  Te  Te20  1  0.000  0.500  0.128  1.0
  Te  Te21  1  0.000  0.500  0.872  1.0
  Te  Te22  1  0.177  0.323  0.719  1.0
  Te  Te23  1  0.823  0.677  0.719  1.0
  Te  Te24  1  0.823  0.677  0.281  1.0
  Te  Te25  1  0.177  0.323  0.281  1.0
  Te  Te26  1  0.323  0.823  0.719  1.0
  Te  Te27  1  0.677  0.177  0.719  1.0
  Te  Te28  1  0.323  0.823  0.281  1.0
  Te  Te29  1  0.677  0.177  0.281  1.0
  Te  Te30  1  0.335  0.165  0.500  1.0
  Te  Te31  1  0.665  0.835  0.500  1.0
[/CIF]
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The compound described by Tl2GeTe5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to four equivalent Te(4) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to four equivalent Te(1) atoms. Ge(1) is bonded to two equivalent Te(2) and two equivalent Te(4) atoms to form edge-sharing GeTe4 tetrahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to four equivalent Tl(2) and two equivalent Te(3) atoms. In the second Te site, Te(2) is bonded in an L-shaped geometry to two equivalent Ge(1) atoms. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to two equivalent Te(1) and two equivalent Te(4) atoms. In the fourth Te site, Te(4) is bonded to two equivalent Tl(1), one Ge(1), and one Te(3) atom to form a mixture of distorted corner and edge-sharing TeTl2GeTe trigonal pyramids. is represented by the CIF file [CIF]
data_Tl2GeTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.449
_cell_length_b   8.449
_cell_length_c   15.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1075.232
_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  0.000  0.000  0.621  1.0
  Tl  Tl1  1  0.500  0.500  0.379  1.0
  Tl  Tl2  1  0.000  0.000  0.379  1.0
  Tl  Tl3  1  0.500  0.500  0.621  1.0
  Tl  Tl4  1  0.000  0.000  0.878  1.0
  Tl  Tl5  1  0.500  0.500  0.122  1.0
  Tl  Tl6  1  0.000  0.000  0.122  1.0
  Tl  Tl7  1  0.500  0.500  0.878  1.0
  Ge  Ge8  1  0.500  0.000  0.382  1.0
  Ge  Ge9  1  0.500  0.000  0.618  1.0
  Ge  Ge10  1  0.000  0.500  0.382  1.0
  Ge  Ge11  1  0.000  0.500  0.618  1.0
  Te  Te12  1  0.686  0.186  0.000  1.0
  Te  Te13  1  0.314  0.814  0.000  1.0
  Te  Te14  1  0.835  0.335  0.500  1.0
  Te  Te15  1  0.165  0.665  0.500  1.0
  Te  Te16  1  0.186  0.314  0.000  1.0
  Te  Te17  1  0.814  0.686  0.000  1.0
  Te  Te18  1  0.500  0.000  0.128  1.0
  Te  Te19  1  0.500  0.000  0.872  1.0
  Te  Te20  1  0.000  0.500  0.128  1.0
  Te  Te21  1  0.000  0.500  0.872  1.0
  Te  Te22  1  0.177  0.323  0.719  1.0
  Te  Te23  1  0.823  0.677  0.719  1.0
  Te  Te24  1  0.823  0.677  0.281  1.0
  Te  Te25  1  0.177  0.323  0.281  1.0
  Te  Te26  1  0.323  0.823  0.719  1.0
  Te  Te27  1  0.677  0.177  0.719  1.0
  Te  Te28  1  0.323  0.823  0.281  1.0
  Te  Te29  1  0.677  0.177  0.281  1.0
  Te  Te30  1  0.335  0.165  0.500  1.0
  Te  Te31  1  0.665  0.835  0.500  1.0
[/CIF]
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