The material described by Na3Tl4 crystallizes in the trigonal R3m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one Tl(3) and three equivalent Tl(4) atoms to form distorted NaTl4 tetrahedra that share corners with three equivalent Na(2)Tl7 tetrahedra, corners with three equivalent Tl(1)Na4Tl3 tetrahedra, and corners with six equivalent Na(1)Tl4 tetrahedra. In the second Na site, Na(2) is bonded to one Tl(2), three equivalent Tl(1), and three equivalent Tl(3) atoms to form distorted NaTl7 tetrahedra that share corners with three equivalent Na(1)Tl4 tetrahedra, corners with three equivalent Tl(1)Na4Tl3 tetrahedra, edges with three equivalent Tl(1)Na4Tl3 tetrahedra, and edges with six equivalent Na(2)Tl7 tetrahedra. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one Tl(1), three equivalent Tl(2), and three equivalent Tl(3) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Na(3), three equivalent Na(2), and three equivalent Tl(3) atoms to form distorted TlNa4Tl3 tetrahedra that share corners with three equivalent Na(1)Tl4 tetrahedra, corners with three equivalent Na(2)Tl7 tetrahedra, edges with three equivalent Na(2)Tl7 tetrahedra, and edges with six equivalent Tl(1)Na4Tl3 tetrahedra. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Na(2), three equivalent Na(3), and one Tl(3) atom. In the third Tl site, Tl(3) is bonded in a 11-coordinate geometry to one Na(1), three equivalent Na(2), three equivalent Na(3), one Tl(2), and three equivalent Tl(1) atoms. In the fourth Tl site, Tl(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Na(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Tl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.377
_cell_length_b   5.377
_cell_length_c   9.229
_cell_angle_alpha   73.063
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   217.657
_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
  Na  Na0  1  0.375  0.750  0.875  1.0
  Na  Na1  1  0.995  0.989  0.016  1.0
  Na  Na2  1  0.505  0.011  0.484  1.0
  Tl  Tl3  1  0.628  0.257  0.115  1.0
  Tl  Tl4  1  0.125  0.250  0.626  1.0
  Tl  Tl5  1  0.246  0.492  0.261  1.0
  Tl  Tl6  1  0.750  0.501  0.749  1.0
[/CIF]
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The material described by Na3Tl4 crystallizes in the trigonal R3m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one Tl(3) and three equivalent Tl(4) atoms to form distorted NaTl4 tetrahedra that share corners with three equivalent Na(2)Tl7 tetrahedra, corners with three equivalent Tl(1)Na4Tl3 tetrahedra, and corners with six equivalent Na(1)Tl4 tetrahedra. In the second Na site, Na(2) is bonded to one Tl(2), three equivalent Tl(1), and three equivalent Tl(3) atoms to form distorted NaTl7 tetrahedra that share corners with three equivalent Na(1)Tl4 tetrahedra, corners with three equivalent Tl(1)Na4Tl3 tetrahedra, edges with three equivalent Tl(1)Na4Tl3 tetrahedra, and edges with six equivalent Na(2)Tl7 tetrahedra. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one Tl(1), three equivalent Tl(2), and three equivalent Tl(3) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Na(3), three equivalent Na(2), and three equivalent Tl(3) atoms to form distorted TlNa4Tl3 tetrahedra that share corners with three equivalent Na(1)Tl4 tetrahedra, corners with three equivalent Na(2)Tl7 tetrahedra, edges with three equivalent Na(2)Tl7 tetrahedra, and edges with six equivalent Tl(1)Na4Tl3 tetrahedra. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Na(2), three equivalent Na(3), and one Tl(3) atom. In the third Tl site, Tl(3) is bonded in a 11-coordinate geometry to one Na(1), three equivalent Na(2), three equivalent Na(3), one Tl(2), and three equivalent Tl(1) atoms. In the fourth Tl site, Tl(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Na(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Tl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.377
_cell_length_b   5.377
_cell_length_c   9.229
_cell_angle_alpha   73.063
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   217.657
_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
  Na  Na0  1  0.375  0.750  0.875  1.0
  Na  Na1  1  0.995  0.989  0.016  1.0
  Na  Na2  1  0.505  0.011  0.484  1.0
  Tl  Tl3  1  0.628  0.257  0.115  1.0
  Tl  Tl4  1  0.125  0.250  0.626  1.0
  Tl  Tl5  1  0.246  0.492  0.261  1.0
  Tl  Tl6  1  0.750  0.501  0.749  1.0
[/CIF]
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