The material described by Tl4Bi is beta-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 12-coordinate geometry to three equivalent Tl(2), six equivalent Tl(1), and three equivalent Bi(1) atoms. In the second Tl site, Tl(2) is bonded to three equivalent Tl(1) and nine equivalent Tl(2) atoms to form TlTl12 cuboctahedra that share corners with three equivalent Bi(1)Tl6Bi6 cuboctahedra, corners with six equivalent Tl(2)Tl12 cuboctahedra, edges with three equivalent Bi(1)Tl6Bi6 cuboctahedra, edges with twelve equivalent Tl(2)Tl12 cuboctahedra, and faces with twelve equivalent Tl(2)Tl12 cuboctahedra. Bi(1) is bonded to six equivalent Tl(1) and six equivalent Bi(1) atoms to form BiTl6Bi6 cuboctahedra that share corners with six equivalent Tl(2)Tl12 cuboctahedra, corners with six equivalent Bi(1)Tl6Bi6 cuboctahedra, edges with six equivalent Tl(2)Tl12 cuboctahedra, edges with six equivalent Bi(1)Tl6Bi6 cuboctahedra, and faces with six equivalent Bi(1)Tl6Bi6 cuboctahedra. is represented by the CIF file [CIF]
data_Tl4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.031
_cell_length_b   15.031
_cell_length_c   15.031
_cell_angle_alpha   13.365
_cell_angle_beta   13.365
_cell_angle_gamma   13.365
_symmetry_Int_Tables_number   1
_cell_volume   157.858
_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
  Tl  Tl0  1  0.600  0.600  0.600  1.0
  Tl  Tl1  1  0.200  0.200  0.200  1.0
  Tl  Tl2  1  0.800  0.800  0.800  1.0
  Tl  Tl3  1  0.400  0.400  0.400  1.0
  Bi  Bi4  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Tl4Bi is beta-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 12-coordinate geometry to three equivalent Tl(2), six equivalent Tl(1), and three equivalent Bi(1) atoms. In the second Tl site, Tl(2) is bonded to three equivalent Tl(1) and nine equivalent Tl(2) atoms to form TlTl12 cuboctahedra that share corners with three equivalent Bi(1)Tl6Bi6 cuboctahedra, corners with six equivalent Tl(2)Tl12 cuboctahedra, edges with three equivalent Bi(1)Tl6Bi6 cuboctahedra, edges with twelve equivalent Tl(2)Tl12 cuboctahedra, and faces with twelve equivalent Tl(2)Tl12 cuboctahedra. Bi(1) is bonded to six equivalent Tl(1) and six equivalent Bi(1) atoms to form BiTl6Bi6 cuboctahedra that share corners with six equivalent Tl(2)Tl12 cuboctahedra, corners with six equivalent Bi(1)Tl6Bi6 cuboctahedra, edges with six equivalent Tl(2)Tl12 cuboctahedra, edges with six equivalent Bi(1)Tl6Bi6 cuboctahedra, and faces with six equivalent Bi(1)Tl6Bi6 cuboctahedra. is represented by the CIF file [CIF]
data_Tl4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.031
_cell_length_b   15.031
_cell_length_c   15.031
_cell_angle_alpha   13.365
_cell_angle_beta   13.365
_cell_angle_gamma   13.365
_symmetry_Int_Tables_number   1
_cell_volume   157.858
_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
  Tl  Tl0  1  0.600  0.600  0.600  1.0
  Tl  Tl1  1  0.200  0.200  0.200  1.0
  Tl  Tl2  1  0.800  0.800  0.800  1.0
  Tl  Tl3  1  0.400  0.400  0.400  1.0
  Bi  Bi4  1  0.000  0.000  0.000  1.0
[/CIF]
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