The structure described by Cs3Tl2Br9 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Br(1) and nine equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with three equivalent Cs(2)Br12 cuboctahedra, corners with nine equivalent Cs(1)Br12 cuboctahedra, faces with three equivalent Cs(1)Br12 cuboctahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, and faces with five equivalent Tl(1)Br6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent Br(1) and six equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with six equivalent Cs(2)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Tl(1)Br6 octahedra. Tl(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form TlBr6 octahedra that share corners with three equivalent Tl(1)Br6 octahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, and faces with five equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Tl(1) atoms to form a mixture of distorted face and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Tl(1) atom. is represented by the CIF file [CIF]
data_Cs3Tl2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.865
_cell_length_b   7.865
_cell_length_c   9.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   515.594
_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  0.333  0.667  0.663  1.0
  Cs  Cs1  1  0.667  0.333  0.337  1.0
  Cs  Cs2  1  1.000  1.000  0.000  1.0
  Tl  Tl3  1  0.333  0.667  0.192  1.0
  Tl  Tl4  1  0.667  0.333  0.808  1.0
  Br  Br5  1  0.500  0.000  1.000  1.0
  Br  Br6  1  1.000  0.500  0.000  1.0
  Br  Br7  1  0.500  0.500  0.000  1.0
  Br  Br8  1  0.164  0.836  0.329  1.0
  Br  Br9  1  0.836  0.164  0.671  1.0
  Br  Br10  1  0.164  0.328  0.329  1.0
  Br  Br11  1  0.836  0.672  0.671  1.0
  Br  Br12  1  0.672  0.836  0.329  1.0
  Br  Br13  1  0.328  0.164  0.671  1.0
[/CIF]
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The structure described by Cs3Tl2Br9 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Br(1) and nine equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with three equivalent Cs(2)Br12 cuboctahedra, corners with nine equivalent Cs(1)Br12 cuboctahedra, faces with three equivalent Cs(1)Br12 cuboctahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, and faces with five equivalent Tl(1)Br6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent Br(1) and six equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with six equivalent Cs(2)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Tl(1)Br6 octahedra. Tl(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form TlBr6 octahedra that share corners with three equivalent Tl(1)Br6 octahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, and faces with five equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Tl(1) atoms to form a mixture of distorted face and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Tl(1) atom. is represented by the CIF file [CIF]
data_Cs3Tl2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.865
_cell_length_b   7.865
_cell_length_c   9.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   515.594
_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  0.333  0.667  0.663  1.0
  Cs  Cs1  1  0.667  0.333  0.337  1.0
  Cs  Cs2  1  1.000  1.000  0.000  1.0
  Tl  Tl3  1  0.333  0.667  0.192  1.0
  Tl  Tl4  1  0.667  0.333  0.808  1.0
  Br  Br5  1  0.500  0.000  1.000  1.0
  Br  Br6  1  1.000  0.500  0.000  1.0
  Br  Br7  1  0.500  0.500  0.000  1.0
  Br  Br8  1  0.164  0.836  0.329  1.0
  Br  Br9  1  0.836  0.164  0.671  1.0
  Br  Br10  1  0.164  0.328  0.329  1.0
  Br  Br11  1  0.836  0.672  0.671  1.0
  Br  Br12  1  0.672  0.836  0.329  1.0
  Br  Br13  1  0.328  0.164  0.671  1.0
[/CIF]
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