The material structure described by Li3ZrNb(TeO6)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(11), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom. Zr(1) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. Nb(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form NbO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with four equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. In the second Te site, Te(2) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(11)Li2NbTe tetrahedra,  an edgeedge with one O(11)Li2NbTe tetrahedra, and  an edgeedge with one O(4)Li2ZrTe tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Zr(1), and one Te(2) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Zr(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(3), one Zr(1), and one Te(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one Zr(1), and one Te(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Zr(1), and one Te(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(1), and one Te(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(1)Li2NbTe tetrahedra,  a cornercorner with one O(4)Li2ZrTe tetrahedra,  an edgeedge with one O(1)Li2NbTe tetrahedra, and  an edgeedge with one O(4)Li2ZrTe tetrahedra. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(2) atom. is represented by the CIF card [CIF]
data_Li3ZrNb(TeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.216
_cell_length_b   5.526
_cell_length_c   7.622
_cell_angle_alpha   94.045
_cell_angle_beta   90.246
_cell_angle_gamma   90.028
_symmetry_Int_Tables_number   1
_cell_volume   219.136
_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  0.502  0.024  0.737  1.0
  Li  Li1  1  0.000  0.569  0.723  1.0
  Li  Li2  1  0.996  0.555  0.224  1.0
  Zr  Zr3  1  0.001  0.007  0.011  1.0
  Nb  Nb4  1  0.501  0.489  0.491  1.0
  Te  Te5  1  0.501  0.498  0.996  1.0
  Te  Te6  1  0.002  0.997  0.503  1.0
  O  O7  1  0.818  0.684  0.447  1.0
  O  O8  1  0.620  0.493  0.751  1.0
  O  O9  1  0.696  0.188  0.451  1.0
  O  O10  1  0.875  0.978  0.738  1.0
  O  O11  1  0.802  0.325  0.067  1.0
  O  O12  1  0.331  0.193  0.937  1.0
  O  O13  1  0.687  0.789  0.056  1.0
  O  O14  1  0.113  0.986  0.269  1.0
  O  O15  1  0.195  0.671  0.942  1.0
  O  O16  1  0.374  0.493  0.248  1.0
  O  O17  1  0.297  0.802  0.573  1.0
  O  O18  1  0.186  0.300  0.567  1.0
[/CIF]
.
The material structure described by Li3ZrNb(TeO6)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(11), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom. Zr(1) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. Nb(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form NbO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with four equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. In the second Te site, Te(2) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(11)Li2NbTe tetrahedra,  an edgeedge with one O(11)Li2NbTe tetrahedra, and  an edgeedge with one O(4)Li2ZrTe tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Zr(1), and one Te(2) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Zr(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(3), one Zr(1), and one Te(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one Zr(1), and one Te(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Zr(1), and one Te(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(1), and one Te(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(1)Li2NbTe tetrahedra,  a cornercorner with one O(4)Li2ZrTe tetrahedra,  an edgeedge with one O(1)Li2NbTe tetrahedra, and  an edgeedge with one O(4)Li2ZrTe tetrahedra. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(2) atom. is represented by the CIF card [CIF]
data_Li3ZrNb(TeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.216
_cell_length_b   5.526
_cell_length_c   7.622
_cell_angle_alpha   94.045
_cell_angle_beta   90.246
_cell_angle_gamma   90.028
_symmetry_Int_Tables_number   1
_cell_volume   219.136
_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  0.502  0.024  0.737  1.0
  Li  Li1  1  0.000  0.569  0.723  1.0
  Li  Li2  1  0.996  0.555  0.224  1.0
  Zr  Zr3  1  0.001  0.007  0.011  1.0
  Nb  Nb4  1  0.501  0.489  0.491  1.0
  Te  Te5  1  0.501  0.498  0.996  1.0
  Te  Te6  1  0.002  0.997  0.503  1.0
  O  O7  1  0.818  0.684  0.447  1.0
  O  O8  1  0.620  0.493  0.751  1.0
  O  O9  1  0.696  0.188  0.451  1.0
  O  O10  1  0.875  0.978  0.738  1.0
  O  O11  1  0.802  0.325  0.067  1.0
  O  O12  1  0.331  0.193  0.937  1.0
  O  O13  1  0.687  0.789  0.056  1.0
  O  O14  1  0.113  0.986  0.269  1.0
  O  O15  1  0.195  0.671  0.942  1.0
  O  O16  1  0.374  0.493  0.248  1.0
  O  O17  1  0.297  0.802  0.573  1.0
  O  O18  1  0.186  0.300  0.567  1.0
[/CIF]
.