The material structure described by Cs2AgTlI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Ag(1)I6 octahedra, and faces with four equivalent Tl(1)I6 octahedra. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Tl(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent Ag(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent Cs(1), one Ag(1), and one Tl(1) atom to form a mixture of distorted face, corner, and edge-sharing ICs4TlAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2TlAgI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.587
_cell_length_b   8.587
_cell_length_c   8.587
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   447.711
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Tl  Tl2  1  0.000  0.000  0.000  1.0
  Ag  Ag3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.744  0.256  0.256  1.0
  I  I5  1  0.256  0.256  0.744  1.0
  I  I6  1  0.256  0.744  0.744  1.0
  I  I7  1  0.256  0.744  0.256  1.0
  I  I8  1  0.744  0.256  0.744  1.0
  I  I9  1  0.744  0.744  0.256  1.0
[/CIF]
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The material structure described by Cs2AgTlI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Ag(1)I6 octahedra, and faces with four equivalent Tl(1)I6 octahedra. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Tl(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent Ag(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent Cs(1), one Ag(1), and one Tl(1) atom to form a mixture of distorted face, corner, and edge-sharing ICs4TlAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2TlAgI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.587
_cell_length_b   8.587
_cell_length_c   8.587
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   447.711
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Tl  Tl2  1  0.000  0.000  0.000  1.0
  Ag  Ag3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.744  0.256  0.256  1.0
  I  I5  1  0.256  0.256  0.744  1.0
  I  I6  1  0.256  0.744  0.744  1.0
  I  I7  1  0.256  0.744  0.256  1.0
  I  I8  1  0.744  0.256  0.744  1.0
  I  I9  1  0.744  0.744  0.256  1.0
[/CIF]
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