The material structure described by CsTl3O5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Tl site, Tl(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(3), and two equivalent Tl(1) atoms. In the second O site, O(1) is bonded to one Tl(1), two equivalent Tl(3), and three equivalent Tl(2) atoms to form distorted edge-sharing OTl6 octahedra. In the third O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(3), and two equivalent Tl(2) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Tl(1), and two equivalent Tl(3) atoms. In the fifth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(2), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_CsTl3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.524
_cell_length_b   10.263
_cell_length_c   17.340
_cell_angle_alpha   90.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   627.094
_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
  Cs  Cs0  1  0.750  0.476  0.376  1.0
  Cs  Cs1  1  0.250  0.524  0.624  1.0
  Cs  Cs2  1  0.250  0.024  0.876  1.0
  Cs  Cs3  1  0.750  0.976  0.124  1.0
  Tl  Tl4  1  0.750  0.828  0.319  1.0
  Tl  Tl5  1  0.250  0.172  0.681  1.0
  Tl  Tl6  1  0.250  0.672  0.819  1.0
  Tl  Tl7  1  0.750  0.328  0.181  1.0
  Tl  Tl8  1  0.750  0.648  0.988  1.0
  Tl  Tl9  1  0.250  0.352  0.012  1.0
  Tl  Tl10  1  0.250  0.852  0.488  1.0
  Tl  Tl11  1  0.750  0.148  0.512  1.0
  Tl  Tl12  1  0.750  0.878  0.660  1.0
  Tl  Tl13  1  0.250  0.122  0.340  1.0
  Tl  Tl14  1  0.250  0.622  0.160  1.0
  Tl  Tl15  1  0.750  0.378  0.840  1.0
  O  O16  1  0.750  0.980  0.425  1.0
  O  O17  1  0.250  0.020  0.575  1.0
  O  O18  1  0.250  0.520  0.925  1.0
  O  O19  1  0.750  0.480  0.075  1.0
  O  O20  1  0.750  0.765  0.553  1.0
  O  O21  1  0.250  0.235  0.447  1.0
  O  O22  1  0.250  0.735  0.053  1.0
  O  O23  1  0.750  0.265  0.947  1.0
  O  O24  1  0.750  0.715  0.211  1.0
  O  O25  1  0.250  0.285  0.789  1.0
  O  O26  1  0.250  0.785  0.711  1.0
  O  O27  1  0.750  0.215  0.289  1.0
  O  O28  1  0.750  0.769  0.884  1.0
  O  O29  1  0.250  0.231  0.116  1.0
  O  O30  1  0.250  0.731  0.384  1.0
  O  O31  1  0.750  0.269  0.616  1.0
  O  O32  1  0.750  0.553  0.772  1.0
  O  O33  1  0.250  0.447  0.228  1.0
  O  O34  1  0.250  0.947  0.272  1.0
  O  O35  1  0.750  0.053  0.728  1.0
[/CIF]
.
The material structure described by CsTl3O5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Tl site, Tl(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(3), and two equivalent Tl(1) atoms. In the second O site, O(1) is bonded to one Tl(1), two equivalent Tl(3), and three equivalent Tl(2) atoms to form distorted edge-sharing OTl6 octahedra. In the third O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(3), and two equivalent Tl(2) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Tl(1), and two equivalent Tl(3) atoms. In the fifth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(2), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_CsTl3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.524
_cell_length_b   10.263
_cell_length_c   17.340
_cell_angle_alpha   90.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   627.094
_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
  Cs  Cs0  1  0.750  0.476  0.376  1.0
  Cs  Cs1  1  0.250  0.524  0.624  1.0
  Cs  Cs2  1  0.250  0.024  0.876  1.0
  Cs  Cs3  1  0.750  0.976  0.124  1.0
  Tl  Tl4  1  0.750  0.828  0.319  1.0
  Tl  Tl5  1  0.250  0.172  0.681  1.0
  Tl  Tl6  1  0.250  0.672  0.819  1.0
  Tl  Tl7  1  0.750  0.328  0.181  1.0
  Tl  Tl8  1  0.750  0.648  0.988  1.0
  Tl  Tl9  1  0.250  0.352  0.012  1.0
  Tl  Tl10  1  0.250  0.852  0.488  1.0
  Tl  Tl11  1  0.750  0.148  0.512  1.0
  Tl  Tl12  1  0.750  0.878  0.660  1.0
  Tl  Tl13  1  0.250  0.122  0.340  1.0
  Tl  Tl14  1  0.250  0.622  0.160  1.0
  Tl  Tl15  1  0.750  0.378  0.840  1.0
  O  O16  1  0.750  0.980  0.425  1.0
  O  O17  1  0.250  0.020  0.575  1.0
  O  O18  1  0.250  0.520  0.925  1.0
  O  O19  1  0.750  0.480  0.075  1.0
  O  O20  1  0.750  0.765  0.553  1.0
  O  O21  1  0.250  0.235  0.447  1.0
  O  O22  1  0.250  0.735  0.053  1.0
  O  O23  1  0.750  0.265  0.947  1.0
  O  O24  1  0.750  0.715  0.211  1.0
  O  O25  1  0.250  0.285  0.789  1.0
  O  O26  1  0.250  0.785  0.711  1.0
  O  O27  1  0.750  0.215  0.289  1.0
  O  O28  1  0.750  0.769  0.884  1.0
  O  O29  1  0.250  0.231  0.116  1.0
  O  O30  1  0.250  0.731  0.384  1.0
  O  O31  1  0.750  0.269  0.616  1.0
  O  O32  1  0.750  0.553  0.772  1.0
  O  O33  1  0.250  0.447  0.228  1.0
  O  O34  1  0.250  0.947  0.272  1.0
  O  O35  1  0.750  0.053  0.728  1.0
[/CIF]
.