The compound described by Cs8Tl8O crystallizes in the trigonal R-3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent Tl(2) atoms. In the second Cs site, Cs(2) is bonded in a single-bond geometry to two equivalent Tl(1), three equivalent Tl(2), and one O(1) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 9-coordinate geometry to six equivalent Cs(2) and three equivalent Tl(2) atoms. In the second Tl site, Tl(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), one Tl(1), and four equivalent Tl(2) atoms. O(1) is bonded in an octahedral geometry to six equivalent Cs(2) atoms. is represented by the CIF card [CIF]
data_Cs8Tl8O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.857
_cell_length_b   11.857
_cell_length_c   11.857
_cell_angle_alpha   45.037
_cell_angle_beta   45.037
_cell_angle_gamma   45.037
_symmetry_Int_Tables_number   1
_cell_volume   759.583
_cell_formula_units_Z   1
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  0.672  0.672  0.672  1.0
  Cs  Cs1  1  0.328  0.328  0.328  1.0
  Cs  Cs2  1  0.462  0.330  0.853  1.0
  Cs  Cs3  1  0.330  0.853  0.462  1.0
  Cs  Cs4  1  0.147  0.538  0.670  1.0
  Cs  Cs5  1  0.853  0.462  0.330  1.0
  Cs  Cs6  1  0.670  0.147  0.538  1.0
  Cs  Cs7  1  0.538  0.670  0.147  1.0
  Tl  Tl8  1  0.118  0.118  0.118  1.0
  Tl  Tl9  1  0.753  0.958  0.172  1.0
  Tl  Tl10  1  0.172  0.753  0.958  1.0
  Tl  Tl11  1  0.958  0.172  0.753  1.0
  Tl  Tl12  1  0.828  0.247  0.042  1.0
  Tl  Tl13  1  0.247  0.042  0.828  1.0
  Tl  Tl14  1  0.882  0.882  0.882  1.0
  Tl  Tl15  1  0.042  0.828  0.247  1.0
  O  O16  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Cs8Tl8O crystallizes in the trigonal R-3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent Tl(2) atoms. In the second Cs site, Cs(2) is bonded in a single-bond geometry to two equivalent Tl(1), three equivalent Tl(2), and one O(1) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 9-coordinate geometry to six equivalent Cs(2) and three equivalent Tl(2) atoms. In the second Tl site, Tl(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), one Tl(1), and four equivalent Tl(2) atoms. O(1) is bonded in an octahedral geometry to six equivalent Cs(2) atoms. is represented by the CIF card [CIF]
data_Cs8Tl8O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.857
_cell_length_b   11.857
_cell_length_c   11.857
_cell_angle_alpha   45.037
_cell_angle_beta   45.037
_cell_angle_gamma   45.037
_symmetry_Int_Tables_number   1
_cell_volume   759.583
_cell_formula_units_Z   1
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  0.672  0.672  0.672  1.0
  Cs  Cs1  1  0.328  0.328  0.328  1.0
  Cs  Cs2  1  0.462  0.330  0.853  1.0
  Cs  Cs3  1  0.330  0.853  0.462  1.0
  Cs  Cs4  1  0.147  0.538  0.670  1.0
  Cs  Cs5  1  0.853  0.462  0.330  1.0
  Cs  Cs6  1  0.670  0.147  0.538  1.0
  Cs  Cs7  1  0.538  0.670  0.147  1.0
  Tl  Tl8  1  0.118  0.118  0.118  1.0
  Tl  Tl9  1  0.753  0.958  0.172  1.0
  Tl  Tl10  1  0.172  0.753  0.958  1.0
  Tl  Tl11  1  0.958  0.172  0.753  1.0
  Tl  Tl12  1  0.828  0.247  0.042  1.0
  Tl  Tl13  1  0.247  0.042  0.828  1.0
  Tl  Tl14  1  0.882  0.882  0.882  1.0
  Tl  Tl15  1  0.042  0.828  0.247  1.0
  O  O16  1  0.500  0.500  0.500  1.0
[/CIF]
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