The crystal structure described by CsTlI3 is (Cubic) Perovskite 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 Tl(1)I6 octahedra, and faces with four equivalent Tl(2)I6 octahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent Tl(2)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Tl site, Tl(2) is bonded to six equivalent I(1) atoms to form TlI6 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. I(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Tl(1), and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTlI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.931
_cell_length_b   8.931
_cell_length_c   8.931
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   503.761
_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  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Tl  Tl2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.758  0.242  0.242  1.0
  I  I5  1  0.242  0.242  0.758  1.0
  I  I6  1  0.242  0.758  0.758  1.0
  I  I7  1  0.242  0.758  0.242  1.0
  I  I8  1  0.758  0.242  0.758  1.0
  I  I9  1  0.758  0.758  0.242  1.0
[/CIF]
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The crystal structure described by CsTlI3 is (Cubic) Perovskite 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 Tl(1)I6 octahedra, and faces with four equivalent Tl(2)I6 octahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent Tl(2)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Tl site, Tl(2) is bonded to six equivalent I(1) atoms to form TlI6 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. I(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Tl(1), and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTlI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.931
_cell_length_b   8.931
_cell_length_c   8.931
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   503.761
_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  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Tl  Tl2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.758  0.242  0.242  1.0
  I  I5  1  0.242  0.242  0.758  1.0
  I  I6  1  0.242  0.758  0.758  1.0
  I  I7  1  0.242  0.758  0.242  1.0
  I  I8  1  0.758  0.242  0.758  1.0
  I  I9  1  0.758  0.758  0.242  1.0
[/CIF]
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