The compound described by Dy5Tl3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent Tl(1) and four equivalent Tl(2) atoms to form distorted corner-sharing DyTl6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second Dy site, Dy(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 Dy(1) and eight equivalent Dy(2) atoms. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to two equivalent Dy(1), six equivalent Dy(2), and one Tl(2) atom. is represented by the CIF card [CIF]
data_Dy5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.049
_cell_length_b   8.049
_cell_length_c   9.201
_cell_angle_alpha   115.937
_cell_angle_beta   115.937
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.345
_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
  Dy  Dy0  1  0.500  0.500  0.000  1.0
  Dy  Dy1  1  0.000  0.000  0.000  1.0
  Dy  Dy2  1  0.989  0.813  0.302  1.0
  Dy  Dy3  1  0.313  0.489  0.302  1.0
  Dy  Dy4  1  0.813  0.313  0.302  1.0
  Dy  Dy5  1  0.489  0.989  0.302  1.0
  Dy  Dy6  1  0.011  0.187  0.698  1.0
  Dy  Dy7  1  0.687  0.511  0.698  1.0
  Dy  Dy8  1  0.187  0.687  0.698  1.0
  Dy  Dy9  1  0.511  0.011  0.698  1.0
  Tl  Tl10  1  0.750  0.750  0.500  1.0
  Tl  Tl11  1  0.250  0.250  0.500  1.0
  Tl  Tl12  1  0.634  0.866  0.000  1.0
  Tl  Tl13  1  0.366  0.134  0.000  1.0
  Tl  Tl14  1  0.866  0.366  0.000  1.0
  Tl  Tl15  1  0.134  0.634  0.000  1.0
[/CIF]
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The compound described by Dy5Tl3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent Tl(1) and four equivalent Tl(2) atoms to form distorted corner-sharing DyTl6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second Dy site, Dy(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 Dy(1) and eight equivalent Dy(2) atoms. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to two equivalent Dy(1), six equivalent Dy(2), and one Tl(2) atom. is represented by the CIF card [CIF]
data_Dy5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.049
_cell_length_b   8.049
_cell_length_c   9.201
_cell_angle_alpha   115.937
_cell_angle_beta   115.937
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.345
_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
  Dy  Dy0  1  0.500  0.500  0.000  1.0
  Dy  Dy1  1  0.000  0.000  0.000  1.0
  Dy  Dy2  1  0.989  0.813  0.302  1.0
  Dy  Dy3  1  0.313  0.489  0.302  1.0
  Dy  Dy4  1  0.813  0.313  0.302  1.0
  Dy  Dy5  1  0.489  0.989  0.302  1.0
  Dy  Dy6  1  0.011  0.187  0.698  1.0
  Dy  Dy7  1  0.687  0.511  0.698  1.0
  Dy  Dy8  1  0.187  0.687  0.698  1.0
  Dy  Dy9  1  0.511  0.011  0.698  1.0
  Tl  Tl10  1  0.750  0.750  0.500  1.0
  Tl  Tl11  1  0.250  0.250  0.500  1.0
  Tl  Tl12  1  0.634  0.866  0.000  1.0
  Tl  Tl13  1  0.366  0.134  0.000  1.0
  Tl  Tl14  1  0.866  0.366  0.000  1.0
  Tl  Tl15  1  0.134  0.634  0.000  1.0
[/CIF]
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