The material structure described by LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form LiTl12 cuboctahedra that share corners with four equivalent Li(1)Tl12 cuboctahedra, edges with eight equivalent Li(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Li4Tl8 cuboctahedra, faces with four equivalent Li(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Li4Tl8 cuboctahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Li(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent Tl(1)Li4Tl8 cuboctahedra, edges with eight equivalent Li(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Li4Tl8 cuboctahedra, faces with four equivalent Li(1)Tl12 cuboctahedra, and faces with ten equivalent Tl(1)Li4Tl8 cuboctahedra. In the second Tl site, Tl(2) is bonded in a distorted square co-planar geometry to four equivalent Li(1) and eight equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.844
_cell_length_b   5.844
_cell_length_c   5.844
_cell_angle_alpha   133.095
_cell_angle_beta   133.095
_cell_angle_gamma   68.504
_symmetry_Int_Tables_number   1
_cell_volume   104.505
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.750  0.250  0.500  1.0
  Tl  Tl2  1  0.250  0.750  0.500  1.0
  Tl  Tl3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form LiTl12 cuboctahedra that share corners with four equivalent Li(1)Tl12 cuboctahedra, edges with eight equivalent Li(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Li4Tl8 cuboctahedra, faces with four equivalent Li(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Li4Tl8 cuboctahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Li(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent Tl(1)Li4Tl8 cuboctahedra, edges with eight equivalent Li(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Li4Tl8 cuboctahedra, faces with four equivalent Li(1)Tl12 cuboctahedra, and faces with ten equivalent Tl(1)Li4Tl8 cuboctahedra. In the second Tl site, Tl(2) is bonded in a distorted square co-planar geometry to four equivalent Li(1) and eight equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.844
_cell_length_b   5.844
_cell_length_c   5.844
_cell_angle_alpha   133.095
_cell_angle_beta   133.095
_cell_angle_gamma   68.504
_symmetry_Int_Tables_number   1
_cell_volume   104.505
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.750  0.250  0.500  1.0
  Tl  Tl2  1  0.250  0.750  0.500  1.0
  Tl  Tl3  1  0.500  0.500  0.000  1.0
[/CIF]
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