The compound described by Cs3Tl2Cl9 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to four equivalent Cl(1) and eight equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with four equivalent Tl(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent Tl(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 11-31°. Tl(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form distorted TlCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and  a faceface with one Tl(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the second Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 33-61°. is represented by the CIF card [CIF]
data_Cs3Tl2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.692
_cell_length_b   9.692
_cell_length_c   9.692
_cell_angle_alpha   83.702
_cell_angle_beta   83.702
_cell_angle_gamma   83.702
_symmetry_Int_Tables_number   1
_cell_volume   895.171
_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
  Cs  Cs0  1  0.750  0.088  0.412  1.0
  Cs  Cs1  1  0.412  0.750  0.088  1.0
  Cs  Cs2  1  0.088  0.412  0.750  1.0
  Cs  Cs3  1  0.250  0.912  0.588  1.0
  Cs  Cs4  1  0.588  0.250  0.912  1.0
  Cs  Cs5  1  0.912  0.588  0.250  1.0
  Tl  Tl6  1  0.649  0.649  0.649  1.0
  Tl  Tl7  1  0.351  0.351  0.351  1.0
  Tl  Tl8  1  0.149  0.149  0.149  1.0
  Tl  Tl9  1  0.851  0.851  0.851  1.0
  Cl  Cl10  1  0.750  0.594  0.906  1.0
  Cl  Cl11  1  0.906  0.750  0.594  1.0
  Cl  Cl12  1  0.594  0.906  0.750  1.0
  Cl  Cl13  1  0.250  0.406  0.094  1.0
  Cl  Cl14  1  0.094  0.250  0.406  1.0
  Cl  Cl15  1  0.406  0.094  0.250  1.0
  Cl  Cl16  1  0.764  0.416  0.587  1.0
  Cl  Cl17  1  0.587  0.764  0.416  1.0
  Cl  Cl18  1  0.416  0.587  0.764  1.0
  Cl  Cl19  1  0.236  0.584  0.413  1.0
  Cl  Cl20  1  0.413  0.236  0.584  1.0
  Cl  Cl21  1  0.584  0.413  0.236  1.0
  Cl  Cl22  1  0.916  0.264  0.087  1.0
  Cl  Cl23  1  0.264  0.087  0.916  1.0
  Cl  Cl24  1  0.087  0.916  0.264  1.0
  Cl  Cl25  1  0.084  0.736  0.913  1.0
  Cl  Cl26  1  0.736  0.913  0.084  1.0
  Cl  Cl27  1  0.913  0.084  0.736  1.0
[/CIF]
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The compound described by Cs3Tl2Cl9 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to four equivalent Cl(1) and eight equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with four equivalent Tl(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent Tl(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 11-31°. Tl(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form distorted TlCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and  a faceface with one Tl(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the second Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 33-61°. is represented by the CIF card [CIF]
data_Cs3Tl2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.692
_cell_length_b   9.692
_cell_length_c   9.692
_cell_angle_alpha   83.702
_cell_angle_beta   83.702
_cell_angle_gamma   83.702
_symmetry_Int_Tables_number   1
_cell_volume   895.171
_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
  Cs  Cs0  1  0.750  0.088  0.412  1.0
  Cs  Cs1  1  0.412  0.750  0.088  1.0
  Cs  Cs2  1  0.088  0.412  0.750  1.0
  Cs  Cs3  1  0.250  0.912  0.588  1.0
  Cs  Cs4  1  0.588  0.250  0.912  1.0
  Cs  Cs5  1  0.912  0.588  0.250  1.0
  Tl  Tl6  1  0.649  0.649  0.649  1.0
  Tl  Tl7  1  0.351  0.351  0.351  1.0
  Tl  Tl8  1  0.149  0.149  0.149  1.0
  Tl  Tl9  1  0.851  0.851  0.851  1.0
  Cl  Cl10  1  0.750  0.594  0.906  1.0
  Cl  Cl11  1  0.906  0.750  0.594  1.0
  Cl  Cl12  1  0.594  0.906  0.750  1.0
  Cl  Cl13  1  0.250  0.406  0.094  1.0
  Cl  Cl14  1  0.094  0.250  0.406  1.0
  Cl  Cl15  1  0.406  0.094  0.250  1.0
  Cl  Cl16  1  0.764  0.416  0.587  1.0
  Cl  Cl17  1  0.587  0.764  0.416  1.0
  Cl  Cl18  1  0.416  0.587  0.764  1.0
  Cl  Cl19  1  0.236  0.584  0.413  1.0
  Cl  Cl20  1  0.413  0.236  0.584  1.0
  Cl  Cl21  1  0.584  0.413  0.236  1.0
  Cl  Cl22  1  0.916  0.264  0.087  1.0
  Cl  Cl23  1  0.264  0.087  0.916  1.0
  Cl  Cl24  1  0.087  0.916  0.264  1.0
  Cl  Cl25  1  0.084  0.736  0.913  1.0
  Cl  Cl26  1  0.736  0.913  0.084  1.0
  Cl  Cl27  1  0.913  0.084  0.736  1.0
[/CIF]
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