The material 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(4), one O(2), one O(5), one O(7), and one O(8) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. 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 corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-36°. 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 30-39°. 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 distorted corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), 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 8-coordinate geometry to one Li(1), one O(10), one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 7-coordinate geometry to 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 8-coordinate geometry to one Li(1), one O(1), one O(11), one O(2), 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 to one Ni(2), one Ni(3), one Tl(1), and one Tl(4) atom to form distorted OTl2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Tl2Ni2 tetrahedra, corners with two equivalent O(12)Tl2Ni2 trigonal pyramids,  an edgeedge with one O(11)Tl2Ni2 tetrahedra, and edges with two equivalent O(4)Tl3Ni2 trigonal bipyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(1), one Tl(3), and one Tl(4) atom. 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), one Tl(2), and one Tl(4) atom to form a mixture of distorted corner and edge-sharing OTl3Ni2 trigonal bipyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(1), and one Tl(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like 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 5-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(2), one Tl(2), and one Tl(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ni(3), one Ni(4), one Tl(2), and one Tl(3) atom. In the tenth O site, O(10) is bonded to one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom to form distorted OTl2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Tl2Ni2 tetrahedra,  a cornercorner with one O(4)Tl3Ni2 trigonal bipyramid, and  an edgeedge with one O(12)Tl2Ni2 trigonal pyramid. 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 distorted OTl2Ni2 tetrahedra that share corners with three equivalent O(4)Tl3Ni2 trigonal bipyramids,  a cornercorner with one O(1)Tl2Ni2 trigonal pyramid,  a cornercorner with one O(10)Tl2Ni2 trigonal pyramid,  a cornercorner with one O(12)Tl2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Tl2Ni2 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ni(2), one Ni(3), one Tl(2), and one Tl(3) atom to form distorted OTl2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Tl2Ni2 tetrahedra,  a cornercorner with one O(4)Tl3Ni2 trigonal bipyramid, corners with two equivalent O(1)Tl2Ni2 trigonal pyramids,  an edgeedge with one O(4)Tl3Ni2 trigonal bipyramid, and  an edgeedge with one O(10)Tl2Ni2 trigonal pyramid. is represented by the CIF card [CIF]
data_LiTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.352
_cell_length_b   5.545
_cell_length_c   8.002
_cell_angle_alpha   88.046
_cell_angle_beta   93.078
_cell_angle_gamma   90.517
_symmetry_Int_Tables_number   1
_cell_volume   237.017
_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  0.863  0.109  0.941  1.0
  Tl  Tl1  1  0.521  0.557  0.252  1.0
  Tl  Tl2  1  0.042  0.914  0.710  1.0
  Tl  Tl3  1  0.473  0.439  0.767  1.0
  Tl  Tl4  1  0.988  0.056  0.272  1.0
  Ni  Ni5  1  0.472  0.996  0.009  1.0
  Ni  Ni6  1  0.514  0.998  0.503  1.0
  Ni  Ni7  1  0.009  0.489  0.494  1.0
  Ni  Ni8  1  0.991  0.523  0.006  1.0
  O  O9  1  0.722  0.292  0.431  1.0
  O  O10  1  0.693  0.327  0.057  1.0
  O  O11  1  0.204  0.200  0.547  1.0
  O  O12  1  0.814  0.782  0.451  1.0
  O  O13  1  0.784  0.825  0.075  1.0
  O  O14  1  0.387  0.951  0.250  1.0
  O  O15  1  0.195  0.192  0.927  1.0
  O  O16  1  0.622  0.048  0.761  1.0
  O  O17  1  0.880  0.544  0.769  1.0
  O  O18  1  0.280  0.703  0.937  1.0
  O  O19  1  0.116  0.457  0.239  1.0
  O  O20  1  0.306  0.682  0.560  1.0
[/CIF]
.
The material 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(4), one O(2), one O(5), one O(7), and one O(8) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. 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 corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-36°. 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 30-39°. 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 distorted corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), 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 8-coordinate geometry to one Li(1), one O(10), one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 7-coordinate geometry to 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 8-coordinate geometry to one Li(1), one O(1), one O(11), one O(2), 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 to one Ni(2), one Ni(3), one Tl(1), and one Tl(4) atom to form distorted OTl2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Tl2Ni2 tetrahedra, corners with two equivalent O(12)Tl2Ni2 trigonal pyramids,  an edgeedge with one O(11)Tl2Ni2 tetrahedra, and edges with two equivalent O(4)Tl3Ni2 trigonal bipyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(1), one Tl(3), and one Tl(4) atom. 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), one Tl(2), and one Tl(4) atom to form a mixture of distorted corner and edge-sharing OTl3Ni2 trigonal bipyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(1), and one Tl(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like 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 5-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(2), one Tl(2), and one Tl(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ni(3), one Ni(4), one Tl(2), and one Tl(3) atom. In the tenth O site, O(10) is bonded to one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom to form distorted OTl2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Tl2Ni2 tetrahedra,  a cornercorner with one O(4)Tl3Ni2 trigonal bipyramid, and  an edgeedge with one O(12)Tl2Ni2 trigonal pyramid. 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 distorted OTl2Ni2 tetrahedra that share corners with three equivalent O(4)Tl3Ni2 trigonal bipyramids,  a cornercorner with one O(1)Tl2Ni2 trigonal pyramid,  a cornercorner with one O(10)Tl2Ni2 trigonal pyramid,  a cornercorner with one O(12)Tl2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Tl2Ni2 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ni(2), one Ni(3), one Tl(2), and one Tl(3) atom to form distorted OTl2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Tl2Ni2 tetrahedra,  a cornercorner with one O(4)Tl3Ni2 trigonal bipyramid, corners with two equivalent O(1)Tl2Ni2 trigonal pyramids,  an edgeedge with one O(4)Tl3Ni2 trigonal bipyramid, and  an edgeedge with one O(10)Tl2Ni2 trigonal pyramid. is represented by the CIF card [CIF]
data_LiTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.352
_cell_length_b   5.545
_cell_length_c   8.002
_cell_angle_alpha   88.046
_cell_angle_beta   93.078
_cell_angle_gamma   90.517
_symmetry_Int_Tables_number   1
_cell_volume   237.017
_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  0.863  0.109  0.941  1.0
  Tl  Tl1  1  0.521  0.557  0.252  1.0
  Tl  Tl2  1  0.042  0.914  0.710  1.0
  Tl  Tl3  1  0.473  0.439  0.767  1.0
  Tl  Tl4  1  0.988  0.056  0.272  1.0
  Ni  Ni5  1  0.472  0.996  0.009  1.0
  Ni  Ni6  1  0.514  0.998  0.503  1.0
  Ni  Ni7  1  0.009  0.489  0.494  1.0
  Ni  Ni8  1  0.991  0.523  0.006  1.0
  O  O9  1  0.722  0.292  0.431  1.0
  O  O10  1  0.693  0.327  0.057  1.0
  O  O11  1  0.204  0.200  0.547  1.0
  O  O12  1  0.814  0.782  0.451  1.0
  O  O13  1  0.784  0.825  0.075  1.0
  O  O14  1  0.387  0.951  0.250  1.0
  O  O15  1  0.195  0.192  0.927  1.0
  O  O16  1  0.622  0.048  0.761  1.0
  O  O17  1  0.880  0.544  0.769  1.0
  O  O18  1  0.280  0.703  0.937  1.0
  O  O19  1  0.116  0.457  0.239  1.0
  O  O20  1  0.306  0.682  0.560  1.0
[/CIF]
.