The material described by Tb5Tl3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent Tl(1) and four equivalent Tl(2) atoms to form distorted corner-sharing TbTl6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second Tb site, Tb(2) is bonded in a 5-coordinate geometry to two equivalent Tl(1) and three equivalent Tl(2) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 10-coordinate geometry to two equivalent Tb(1) and eight equivalent Tb(2) atoms. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to two equivalent Tb(1), six equivalent Tb(2), and one Tl(2) atom. is represented by the CIF card [CIF]
data_Tb5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.096
_cell_length_b   9.263
_cell_length_c   8.096
_cell_angle_alpha   115.911
_cell_angle_beta   90.000
_cell_angle_gamma   115.911
_symmetry_Int_Tables_number   1
_cell_volume   477.297
_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
  Tb  Tb0  1  0.000  0.000  0.000  1.0
  Tb  Tb1  1  0.500  0.000  0.500  1.0
  Tb  Tb2  1  0.511  0.698  0.687  1.0
  Tb  Tb3  1  0.187  0.698  0.011  1.0
  Tb  Tb4  1  0.687  0.698  0.187  1.0
  Tb  Tb5  1  0.011  0.698  0.511  1.0
  Tb  Tb6  1  0.489  0.302  0.313  1.0
  Tb  Tb7  1  0.813  0.302  0.989  1.0
  Tb  Tb8  1  0.313  0.302  0.813  1.0
  Tb  Tb9  1  0.989  0.302  0.489  1.0
  Tl  Tl10  1  0.750  0.500  0.750  1.0
  Tl  Tl11  1  0.250  0.500  0.250  1.0
  Tl  Tl12  1  0.866  0.000  0.634  1.0
  Tl  Tl13  1  0.134  0.000  0.366  1.0
  Tl  Tl14  1  0.634  0.000  0.134  1.0
  Tl  Tl15  1  0.366  0.000  0.866  1.0
[/CIF]
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The material described by Tb5Tl3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent Tl(1) and four equivalent Tl(2) atoms to form distorted corner-sharing TbTl6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second Tb site, Tb(2) is bonded in a 5-coordinate geometry to two equivalent Tl(1) and three equivalent Tl(2) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 10-coordinate geometry to two equivalent Tb(1) and eight equivalent Tb(2) atoms. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to two equivalent Tb(1), six equivalent Tb(2), and one Tl(2) atom. is represented by the CIF card [CIF]
data_Tb5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.096
_cell_length_b   9.263
_cell_length_c   8.096
_cell_angle_alpha   115.911
_cell_angle_beta   90.000
_cell_angle_gamma   115.911
_symmetry_Int_Tables_number   1
_cell_volume   477.297
_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
  Tb  Tb0  1  0.000  0.000  0.000  1.0
  Tb  Tb1  1  0.500  0.000  0.500  1.0
  Tb  Tb2  1  0.511  0.698  0.687  1.0
  Tb  Tb3  1  0.187  0.698  0.011  1.0
  Tb  Tb4  1  0.687  0.698  0.187  1.0
  Tb  Tb5  1  0.011  0.698  0.511  1.0
  Tb  Tb6  1  0.489  0.302  0.313  1.0
  Tb  Tb7  1  0.813  0.302  0.989  1.0
  Tb  Tb8  1  0.313  0.302  0.813  1.0
  Tb  Tb9  1  0.989  0.302  0.489  1.0
  Tl  Tl10  1  0.750  0.500  0.750  1.0
  Tl  Tl11  1  0.250  0.500  0.250  1.0
  Tl  Tl12  1  0.866  0.000  0.634  1.0
  Tl  Tl13  1  0.134  0.000  0.366  1.0
  Tl  Tl14  1  0.634  0.000  0.134  1.0
  Tl  Tl15  1  0.366  0.000  0.866  1.0
[/CIF]
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