The structure described by LiTl4(NiO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(2), one Tl(3), one O(10), one O(12), one O(8), and one O(9) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom to form distorted corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. In the third Ni site, Ni(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(5), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-42°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(4), one O(5), and one O(6) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one Li(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 9-coordinate geometry to one Li(1), one O(1), one O(10), one O(12), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(3), one Tl(1), and one Tl(3) atom. In the second O site, O(2) is bonded to one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom to form distorted OTl2Ni2 tetrahedra that share  a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with two equivalent O(11)Tl2Ni2 tetrahedra,  an edgeedge with one O(8)LiTl2Ni2 trigonal bipyramid, and  an edgeedge with one O(9)LiTl2Ni2 trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ni(2), one Ni(3), one Tl(2), one Tl(3), and one Tl(4) atom. In the fourth O site, O(4) is bonded to one Ni(2), one Ni(3), one Tl(1), and one Tl(4) atom to form distorted OTl2Ni2 tetrahedra that share  a cornercorner with one O(2)Tl2Ni2 tetrahedra, corners with three equivalent O(11)Tl2Ni2 tetrahedra,  a cornercorner with one O(8)LiTl2Ni2 trigonal bipyramid, and  a cornercorner with one O(9)LiTl2Ni2 trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), one Tl(1), one Tl(2), and one Tl(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Tl(1), and one Tl(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ni(1), one Ni(2), one Tl(2), and one Tl(3) atom to form distorted OLiTl2Ni2 trigonal bipyramids that share  a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with three equivalent O(9)LiTl2Ni2 trigonal bipyramids, and  an edgeedge with one O(2)Tl2Ni2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Ni(3), one Ni(4), one Tl(2), and one Tl(3) atom to form distorted OLiTl2Ni2 trigonal bipyramids that share  a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with two equivalent O(11)Tl2Ni2 tetrahedra, corners with three equivalent O(8)LiTl2Ni2 trigonal bipyramids, and  an edgeedge with one O(2)Tl2Ni2 tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom. In the eleventh O site, O(11) is bonded to one Ni(3), one Ni(4), one Tl(1), and one Tl(4) atom to form OTl2Ni2 tetrahedra that share corners with two equivalent O(2)Tl2Ni2 tetrahedra, corners with three equivalent O(4)Tl2Ni2 tetrahedra, and corners with two equivalent O(9)LiTl2Ni2 trigonal bipyramids. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ni(2), one Ni(3), one Tl(1), and one Tl(3) atom. is represented by the CIF card [CIF]
data_LiTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.601
_cell_length_b   5.602
_cell_length_c   7.625
_cell_angle_alpha   88.861
_cell_angle_beta   91.381
_cell_angle_gamma   96.177
_symmetry_Int_Tables_number   1
_cell_volume   237.749
_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  0.282  0.789  0.749  1.0
  Tl  Tl1  1  0.511  0.535  0.245  1.0
  Tl  Tl2  1  0.933  1.000  0.770  1.0
  Tl  Tl3  1  0.503  0.417  0.747  1.0
  Tl  Tl4  1  0.008  0.033  0.262  1.0
  Ni  Ni5  1  0.496  0.996  0.013  1.0
  Ni  Ni6  1  0.498  0.978  0.490  1.0
  Ni  Ni7  1  0.996  0.488  0.498  1.0
  Ni  Ni8  1  0.005  0.500  0.002  1.0
  O  O9  1  0.669  0.294  0.455  1.0
  O  O10  1  0.687  0.321  0.029  1.0
  O  O11  1  0.161  0.170  0.557  1.0
  O  O12  1  0.794  0.775  0.433  1.0
  O  O13  1  0.807  0.824  0.048  1.0
  O  O14  1  0.393  0.941  0.255  1.0
  O  O15  1  0.207  0.191  0.944  1.0
  O  O16  1  0.557  0.018  0.742  1.0
  O  O17  1  0.921  0.572  0.754  1.0
  O  O18  1  0.324  0.668  0.970  1.0
  O  O19  1  0.094  0.430  0.246  1.0
  O  O20  1  0.330  0.656  0.541  1.0
[/CIF]
.
The structure described by LiTl4(NiO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(2), one Tl(3), one O(10), one O(12), one O(8), and one O(9) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom to form distorted corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. In the third Ni site, Ni(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(5), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-42°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(4), one O(5), and one O(6) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one Li(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 9-coordinate geometry to one Li(1), one O(1), one O(10), one O(12), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(3), one Tl(1), and one Tl(3) atom. In the second O site, O(2) is bonded to one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom to form distorted OTl2Ni2 tetrahedra that share  a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with two equivalent O(11)Tl2Ni2 tetrahedra,  an edgeedge with one O(8)LiTl2Ni2 trigonal bipyramid, and  an edgeedge with one O(9)LiTl2Ni2 trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ni(2), one Ni(3), one Tl(2), one Tl(3), and one Tl(4) atom. In the fourth O site, O(4) is bonded to one Ni(2), one Ni(3), one Tl(1), and one Tl(4) atom to form distorted OTl2Ni2 tetrahedra that share  a cornercorner with one O(2)Tl2Ni2 tetrahedra, corners with three equivalent O(11)Tl2Ni2 tetrahedra,  a cornercorner with one O(8)LiTl2Ni2 trigonal bipyramid, and  a cornercorner with one O(9)LiTl2Ni2 trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), one Tl(1), one Tl(2), and one Tl(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Tl(1), and one Tl(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ni(1), one Ni(2), one Tl(2), and one Tl(3) atom to form distorted OLiTl2Ni2 trigonal bipyramids that share  a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with three equivalent O(9)LiTl2Ni2 trigonal bipyramids, and  an edgeedge with one O(2)Tl2Ni2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Ni(3), one Ni(4), one Tl(2), and one Tl(3) atom to form distorted OLiTl2Ni2 trigonal bipyramids that share  a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with two equivalent O(11)Tl2Ni2 tetrahedra, corners with three equivalent O(8)LiTl2Ni2 trigonal bipyramids, and  an edgeedge with one O(2)Tl2Ni2 tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom. In the eleventh O site, O(11) is bonded to one Ni(3), one Ni(4), one Tl(1), and one Tl(4) atom to form OTl2Ni2 tetrahedra that share corners with two equivalent O(2)Tl2Ni2 tetrahedra, corners with three equivalent O(4)Tl2Ni2 tetrahedra, and corners with two equivalent O(9)LiTl2Ni2 trigonal bipyramids. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ni(2), one Ni(3), one Tl(1), and one Tl(3) atom. is represented by the CIF card [CIF]
data_LiTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.601
_cell_length_b   5.602
_cell_length_c   7.625
_cell_angle_alpha   88.861
_cell_angle_beta   91.381
_cell_angle_gamma   96.177
_symmetry_Int_Tables_number   1
_cell_volume   237.749
_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  0.282  0.789  0.749  1.0
  Tl  Tl1  1  0.511  0.535  0.245  1.0
  Tl  Tl2  1  0.933  1.000  0.770  1.0
  Tl  Tl3  1  0.503  0.417  0.747  1.0
  Tl  Tl4  1  0.008  0.033  0.262  1.0
  Ni  Ni5  1  0.496  0.996  0.013  1.0
  Ni  Ni6  1  0.498  0.978  0.490  1.0
  Ni  Ni7  1  0.996  0.488  0.498  1.0
  Ni  Ni8  1  0.005  0.500  0.002  1.0
  O  O9  1  0.669  0.294  0.455  1.0
  O  O10  1  0.687  0.321  0.029  1.0
  O  O11  1  0.161  0.170  0.557  1.0
  O  O12  1  0.794  0.775  0.433  1.0
  O  O13  1  0.807  0.824  0.048  1.0
  O  O14  1  0.393  0.941  0.255  1.0
  O  O15  1  0.207  0.191  0.944  1.0
  O  O16  1  0.557  0.018  0.742  1.0
  O  O17  1  0.921  0.572  0.754  1.0
  O  O18  1  0.324  0.668  0.970  1.0
  O  O19  1  0.094  0.430  0.246  1.0
  O  O20  1  0.330  0.656  0.541  1.0
[/CIF]
.