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.
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. The Li(1)-O(11) bond length is 2.00 Å. The Li(1)-O(4) bond length is 1.96 Å. The Li(1)-O(6) bond length is 1.95 Å. 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. The Li(2)-O(1) bond length is 2.43 Å. The Li(2)-O(11) bond length is 2.36 Å. The Li(2)-O(12) bond length is 2.08 Å. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(4) bond length is 2.34 Å. The Li(2)-O(9) bond length is 2.00 Å. 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. The Li(3)-O(1) bond length is 2.02 Å. The Li(3)-O(10) bond length is 2.01 Å. The Li(3)-O(5) bond length is 1.96 Å. The Li(3)-O(7) bond length is 2.48 Å. The Li(3)-O(8) bond length is 2.46 Å. The Li(3)-O(9) bond length is 2.51 Å. 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°. The Zr(1)-O(4) bond length is 2.17 Å. The Zr(1)-O(5) bond length is 2.06 Å. The Zr(1)-O(6) bond length is 2.11 Å. The Zr(1)-O(7) bond length is 2.08 Å. The Zr(1)-O(8) bond length is 2.06 Å. The Zr(1)-O(9) bond length is 2.15 Å. 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°. The Nb(1)-O(1) bond length is 2.02 Å. The Nb(1)-O(10) bond length is 1.96 Å. The Nb(1)-O(11) bond length is 2.09 Å. The Nb(1)-O(12) bond length is 2.05 Å. The Nb(1)-O(2) bond length is 2.07 Å. The Nb(1)-O(3) bond length is 1.96 Å. 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°. The Te(1)-O(10) bond length is 2.03 Å. The Te(1)-O(2) bond length is 1.97 Å. The Te(1)-O(5) bond length is 1.93 Å. The Te(1)-O(6) bond length is 1.93 Å. The Te(1)-O(7) bond length is 1.90 Å. The Te(1)-O(9) bond length is 1.92 Å. 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°. The Te(2)-O(1) bond length is 2.00 Å. The Te(2)-O(11) bond length is 1.97 Å. The Te(2)-O(12) bond length is 1.96 Å. The Te(2)-O(3) bond length is 1.96 Å. The Te(2)-O(4) bond length is 1.92 Å. The Te(2)-O(8) bond length is 1.88 Å. 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.