LiNb(TeO4)3 crystallizes in the monoclinic P2 space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Te(3)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. In the second Te site, Te(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third Te site, Te(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Te(1), and one Te(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Nb(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Te(1) and one Te(3) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Nb(1) and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(2), and one Te(3) atom.
LiNb(TeO4)3 crystallizes in the monoclinic P2 space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Te(3)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. Both Li(1)-O(2) bond lengths are 2.11 Å. Both Li(1)-O(3) bond lengths are 2.18 Å. Both Li(1)-O(6) bond lengths are 2.23 Å. Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. Both Nb(1)-O(1) bond lengths are 1.95 Å. Both Nb(1)-O(3) bond lengths are 2.15 Å. Both Nb(1)-O(5) bond lengths are 1.99 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. Both Te(1)-O(1) bond lengths are 1.91 Å. Both Te(1)-O(2) bond lengths are 2.03 Å. Both Te(1)-O(4) bond lengths are 1.96 Å. In the second Te site, Te(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Te(2)-O(3) bond lengths are 1.91 Å. Both Te(2)-O(5) bond lengths are 1.95 Å. Both Te(2)-O(6) bond lengths are 2.04 Å. In the third Te site, Te(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. Both Te(3)-O(2) bond lengths are 1.99 Å. Both Te(3)-O(4) bond lengths are 2.00 Å. Both Te(3)-O(6) bond lengths are 1.95 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Te(1), and one Te(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Nb(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Te(1) and one Te(3) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Nb(1) and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(2), and one Te(3) atom.