The material described by CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Cs(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with eight equivalent Tl(1)Cl6 octahedra. Tl(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form TlCl6 octahedra that share corners with six equivalent Tl(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third Cl site, Cl(3) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   5.580
_cell_length_c   5.580
_cell_angle_alpha   89.993
_cell_angle_beta   89.997
_cell_angle_gamma   89.985
_symmetry_Int_Tables_number   1
_cell_volume   173.737
_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  0.001  0.005  0.002  1.0
  Tl  Tl1  1  0.500  0.513  0.503  1.0
  Cl  Cl2  1  0.000  0.515  0.505  1.0
  Cl  Cl3  1  0.497  0.014  0.497  1.0
  Cl  Cl4  1  0.502  0.512  0.002  1.0
[/CIF]
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The material described by CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Cs(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with eight equivalent Tl(1)Cl6 octahedra. Tl(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form TlCl6 octahedra that share corners with six equivalent Tl(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third Cl site, Cl(3) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted face, corner, and edge-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   5.580
_cell_length_c   5.580
_cell_angle_alpha   89.993
_cell_angle_beta   89.997
_cell_angle_gamma   89.985
_symmetry_Int_Tables_number   1
_cell_volume   173.737
_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  0.001  0.005  0.002  1.0
  Tl  Tl1  1  0.500  0.513  0.503  1.0
  Cl  Cl2  1  0.000  0.515  0.505  1.0
  Cl  Cl3  1  0.497  0.014  0.497  1.0
  Cl  Cl4  1  0.502  0.512  0.002  1.0
[/CIF]
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