The crystal structure described by CsTlBr3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Tl(1)Br6 octahedra, and faces with four equivalent Tl(2)Br6 octahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Tl(2)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Tl site, Tl(2) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Tl(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1), one Tl(1), and one Tl(2) atom to form a mixture of distorted edge, face, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_CsTlBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.270
_cell_length_b   8.270
_cell_length_c   8.270
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   400.009
_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
  Br  Br4  1  0.763  0.237  0.237  1.0
  Br  Br5  1  0.237  0.237  0.763  1.0
  Br  Br6  1  0.237  0.763  0.763  1.0
  Br  Br7  1  0.237  0.763  0.237  1.0
  Br  Br8  1  0.763  0.237  0.763  1.0
  Br  Br9  1  0.763  0.763  0.237  1.0
[/CIF]
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The crystal structure described by CsTlBr3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Tl(1)Br6 octahedra, and faces with four equivalent Tl(2)Br6 octahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Tl(2)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Tl site, Tl(2) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Tl(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1), one Tl(1), and one Tl(2) atom to form a mixture of distorted edge, face, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_CsTlBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.270
_cell_length_b   8.270
_cell_length_c   8.270
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   400.009
_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
  Br  Br4  1  0.763  0.237  0.237  1.0
  Br  Br5  1  0.237  0.237  0.763  1.0
  Br  Br6  1  0.237  0.763  0.763  1.0
  Br  Br7  1  0.237  0.763  0.237  1.0
  Br  Br8  1  0.763  0.237  0.763  1.0
  Br  Br9  1  0.763  0.763  0.237  1.0
[/CIF]
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