The material structure described by LiTl4Al4O12 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one Tl(3), one O(1), one O(10), one O(3), one O(6), and one O(8) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to 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 7-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the third Tl site, Tl(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(5), one O(6), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded to one O(1), one O(11), one O(6), one O(8), and one O(9) atom to form distorted TlO5 trigonal bipyramids that share  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(3)O5 square pyramid, corners with two equivalent Al(2)O5 square pyramids,  an edgeedge with one Al(4)O6 octahedra, and  an edgeedge with one Al(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 74°. 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(4), and one O(8) atom to form distorted AlO5 square pyramids that share  a cornercorner with one Al(2)O5 square pyramid, corners with three equivalent Al(3)O5 square pyramids, and  an edgeedge with one Tl(4)O5 trigonal bipyramid. In the second Al site, Al(2) is bonded to one O(11), one O(12), one O(2), one O(5), and one O(9) atom to form AlO5 square pyramids that share corners with four equivalent Al(4)O6 octahedra,  a cornercorner with one Al(1)O5 square pyramid, and corners with two equivalent Tl(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-37°. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form distorted AlO5 square pyramids that share  a cornercorner with one Al(4)O6 octahedra, corners with three equivalent Al(1)O5 square pyramids, and  a cornercorner with one Tl(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. 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 AlO6 octahedra that share  a cornercorner with one Al(3)O5 square pyramid, corners with four equivalent Al(2)O5 square pyramids,  a cornercorner with one Tl(4)O5 trigonal bipyramid, and  an edgeedge with one Tl(4)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Tl(3), one Tl(4), and one Al(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to 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 4-coordinate geometry to one Li(1), one Tl(1), one Tl(2), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Tl(1), one Tl(2), one Al(1), and one Al(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded to one Li(1), one Tl(3), one Tl(4), and one Al(4) atom to form a mixture of distorted corner and edge-sharing OLiAlTl2 tetrahedra. 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 distorted rectangular see-saw-like geometry to one Li(1), one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded to one Tl(3), one Tl(4), one Al(2), and one Al(4) atom to form distorted OAl2Tl2 tetrahedra that share corners with three equivalent O(6)LiAlTl2 tetrahedra and edges with two equivalent O(11)Al2Tl2 trigonal pyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Tl(2), one Tl(3), one Al(1), and one Al(3) atom. In the eleventh O site, O(11) is bonded to one Tl(3), one Tl(4), one Al(2), and one Al(4) atom to form distorted OAl2Tl2 trigonal pyramids that share  a cornercorner with one O(6)LiAlTl2 tetrahedra,  an edgeedge with one O(6)LiAlTl2 tetrahedra, and edges with two equivalent O(9)Al2Tl2 tetrahedra. 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 CIF file [CIF]
data_LiAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.271
_cell_length_b   5.478
_cell_length_c   8.564
_cell_angle_alpha   82.745
_cell_angle_beta   91.836
_cell_angle_gamma   93.207
_symmetry_Int_Tables_number   1
_cell_volume   244.842
_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  0.448  0.291  0.113  1.0
  Al  Al1  1  0.955  0.481  0.986  1.0
  Al  Al2  1  0.978  0.520  0.551  1.0
  Al  Al3  1  0.528  0.942  0.945  1.0
  Al  Al4  1  0.494  0.043  0.517  1.0
  Tl  Tl5  1  0.023  0.011  0.755  1.0
  Tl  Tl6  1  0.467  0.508  0.758  1.0
  Tl  Tl7  1  0.477  0.620  0.304  1.0
  Tl  Tl8  1  0.967  0.087  0.287  1.0
  O  O9  1  0.114  0.448  0.183  1.0
  O  O10  1  0.227  0.254  0.566  1.0
  O  O11  1  0.304  0.203  0.922  1.0
  O  O12  1  0.212  0.733  0.918  1.0
  O  O13  1  0.270  0.735  0.564  1.0
  O  O14  1  0.395  0.034  0.303  1.0
  O  O15  1  0.611  0.971  0.734  1.0
  O  O16  1  0.776  0.154  0.036  1.0
  O  O17  1  0.736  0.309  0.465  1.0
  O  O18  1  0.673  0.651  0.020  1.0
  O  O19  1  0.797  0.802  0.465  1.0
  O  O20  1  0.885  0.466  0.760  1.0
[/CIF]
.
The material structure described by LiTl4Al4O12 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one Tl(3), one O(1), one O(10), one O(3), one O(6), and one O(8) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to 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 7-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the third Tl site, Tl(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(5), one O(6), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded to one O(1), one O(11), one O(6), one O(8), and one O(9) atom to form distorted TlO5 trigonal bipyramids that share  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(3)O5 square pyramid, corners with two equivalent Al(2)O5 square pyramids,  an edgeedge with one Al(4)O6 octahedra, and  an edgeedge with one Al(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 74°. 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(4), and one O(8) atom to form distorted AlO5 square pyramids that share  a cornercorner with one Al(2)O5 square pyramid, corners with three equivalent Al(3)O5 square pyramids, and  an edgeedge with one Tl(4)O5 trigonal bipyramid. In the second Al site, Al(2) is bonded to one O(11), one O(12), one O(2), one O(5), and one O(9) atom to form AlO5 square pyramids that share corners with four equivalent Al(4)O6 octahedra,  a cornercorner with one Al(1)O5 square pyramid, and corners with two equivalent Tl(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-37°. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form distorted AlO5 square pyramids that share  a cornercorner with one Al(4)O6 octahedra, corners with three equivalent Al(1)O5 square pyramids, and  a cornercorner with one Tl(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. 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 AlO6 octahedra that share  a cornercorner with one Al(3)O5 square pyramid, corners with four equivalent Al(2)O5 square pyramids,  a cornercorner with one Tl(4)O5 trigonal bipyramid, and  an edgeedge with one Tl(4)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Tl(3), one Tl(4), and one Al(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to 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 4-coordinate geometry to one Li(1), one Tl(1), one Tl(2), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Tl(1), one Tl(2), one Al(1), and one Al(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded to one Li(1), one Tl(3), one Tl(4), and one Al(4) atom to form a mixture of distorted corner and edge-sharing OLiAlTl2 tetrahedra. 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 distorted rectangular see-saw-like geometry to one Li(1), one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded to one Tl(3), one Tl(4), one Al(2), and one Al(4) atom to form distorted OAl2Tl2 tetrahedra that share corners with three equivalent O(6)LiAlTl2 tetrahedra and edges with two equivalent O(11)Al2Tl2 trigonal pyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Tl(2), one Tl(3), one Al(1), and one Al(3) atom. In the eleventh O site, O(11) is bonded to one Tl(3), one Tl(4), one Al(2), and one Al(4) atom to form distorted OAl2Tl2 trigonal pyramids that share  a cornercorner with one O(6)LiAlTl2 tetrahedra,  an edgeedge with one O(6)LiAlTl2 tetrahedra, and edges with two equivalent O(9)Al2Tl2 tetrahedra. 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 CIF file [CIF]
data_LiAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.271
_cell_length_b   5.478
_cell_length_c   8.564
_cell_angle_alpha   82.745
_cell_angle_beta   91.836
_cell_angle_gamma   93.207
_symmetry_Int_Tables_number   1
_cell_volume   244.842
_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  0.448  0.291  0.113  1.0
  Al  Al1  1  0.955  0.481  0.986  1.0
  Al  Al2  1  0.978  0.520  0.551  1.0
  Al  Al3  1  0.528  0.942  0.945  1.0
  Al  Al4  1  0.494  0.043  0.517  1.0
  Tl  Tl5  1  0.023  0.011  0.755  1.0
  Tl  Tl6  1  0.467  0.508  0.758  1.0
  Tl  Tl7  1  0.477  0.620  0.304  1.0
  Tl  Tl8  1  0.967  0.087  0.287  1.0
  O  O9  1  0.114  0.448  0.183  1.0
  O  O10  1  0.227  0.254  0.566  1.0
  O  O11  1  0.304  0.203  0.922  1.0
  O  O12  1  0.212  0.733  0.918  1.0
  O  O13  1  0.270  0.735  0.564  1.0
  O  O14  1  0.395  0.034  0.303  1.0
  O  O15  1  0.611  0.971  0.734  1.0
  O  O16  1  0.776  0.154  0.036  1.0
  O  O17  1  0.736  0.309  0.465  1.0
  O  O18  1  0.673  0.651  0.020  1.0
  O  O19  1  0.797  0.802  0.465  1.0
  O  O20  1  0.885  0.466  0.760  1.0
[/CIF]
.