The crystal structure described by LiTl4Al4O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(4), one O(1), one O(11), one O(2), and one O(9) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(4), one O(6), and one O(8) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form distorted corner-sharing AlO6 square pyramids. The corner-sharing octahedral tilt angles range from 17-34°. In the second Al site, Al(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(9) atom to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the fourth Al site, Al(4) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Tl(1), one Tl(4), one Al(1), and one Al(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(3), and one Al(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded to one Li(1), one Tl(2), one Tl(3), one Al(2), and one Al(4) atom to form distorted corner-sharing OLiAl2Tl2 trigonal bipyramids. In the tenth O site, O(10) is bonded to one Tl(3), one Tl(4), one Al(1), and one Al(3) atom to form distorted corner-sharing OAl2Tl2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Tl(1), one Tl(4), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.473
_cell_length_c   8.041
_cell_angle_alpha   85.576
_cell_angle_beta   89.551
_cell_angle_gamma   90.408
_symmetry_Int_Tables_number   1
_cell_volume   231.615
_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  0.978  0.180  0.407  1.0
  Al  Al1  1  0.992  0.479  0.973  1.0
  Al  Al2  1  0.997  0.560  0.516  1.0
  Al  Al3  1  0.510  0.995  0.985  1.0
  Al  Al4  1  0.503  0.015  0.507  1.0
  Tl  Tl5  1  0.010  0.989  0.752  1.0
  Tl  Tl6  1  0.492  0.468  0.730  1.0
  Tl  Tl7  1  0.495  0.454  0.232  1.0
  Tl  Tl8  1  0.010  0.905  0.192  1.0
  O  O9  1  0.077  0.504  0.283  1.0
  O  O10  1  0.213  0.238  0.566  1.0
  O  O11  1  0.286  0.283  0.952  1.0
  O  O12  1  0.220  0.775  0.962  1.0
  O  O13  1  0.293  0.741  0.563  1.0
  O  O14  1  0.405  0.023  0.262  1.0
  O  O15  1  0.592  0.020  0.754  1.0
  O  O16  1  0.791  0.204  0.041  1.0
  O  O17  1  0.694  0.338  0.480  1.0
  O  O18  1  0.717  0.705  0.040  1.0
  O  O19  1  0.816  0.855  0.462  1.0
  O  O20  1  0.907  0.532  0.749  1.0
[/CIF]
.
The crystal structure described by LiTl4Al4O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(4), one O(1), one O(11), one O(2), and one O(9) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(4), one O(6), and one O(8) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form distorted corner-sharing AlO6 square pyramids. The corner-sharing octahedral tilt angles range from 17-34°. In the second Al site, Al(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(9) atom to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the fourth Al site, Al(4) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Tl(1), one Tl(4), one Al(1), and one Al(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(3), and one Al(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded to one Li(1), one Tl(2), one Tl(3), one Al(2), and one Al(4) atom to form distorted corner-sharing OLiAl2Tl2 trigonal bipyramids. In the tenth O site, O(10) is bonded to one Tl(3), one Tl(4), one Al(1), and one Al(3) atom to form distorted corner-sharing OAl2Tl2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Tl(1), one Tl(4), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.473
_cell_length_c   8.041
_cell_angle_alpha   85.576
_cell_angle_beta   89.551
_cell_angle_gamma   90.408
_symmetry_Int_Tables_number   1
_cell_volume   231.615
_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  0.978  0.180  0.407  1.0
  Al  Al1  1  0.992  0.479  0.973  1.0
  Al  Al2  1  0.997  0.560  0.516  1.0
  Al  Al3  1  0.510  0.995  0.985  1.0
  Al  Al4  1  0.503  0.015  0.507  1.0
  Tl  Tl5  1  0.010  0.989  0.752  1.0
  Tl  Tl6  1  0.492  0.468  0.730  1.0
  Tl  Tl7  1  0.495  0.454  0.232  1.0
  Tl  Tl8  1  0.010  0.905  0.192  1.0
  O  O9  1  0.077  0.504  0.283  1.0
  O  O10  1  0.213  0.238  0.566  1.0
  O  O11  1  0.286  0.283  0.952  1.0
  O  O12  1  0.220  0.775  0.962  1.0
  O  O13  1  0.293  0.741  0.563  1.0
  O  O14  1  0.405  0.023  0.262  1.0
  O  O15  1  0.592  0.020  0.754  1.0
  O  O16  1  0.791  0.204  0.041  1.0
  O  O17  1  0.694  0.338  0.480  1.0
  O  O18  1  0.717  0.705  0.040  1.0
  O  O19  1  0.816  0.855  0.462  1.0
  O  O20  1  0.907  0.532  0.749  1.0
[/CIF]
.