LiNb(TeO4)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form NbO6 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 32-40°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-40°. In the second Te site, Te(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. In the third Te site, Te(3) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Te(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(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 Te(1), and one Te(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(3) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(1), one Nb(1), and one Te(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(2), and one Te(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom.
LiNb(TeO4)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. The Li(1)-O(10) bond length is 2.44 Å. The Li(1)-O(2) bond length is 2.46 Å. The Li(1)-O(5) bond length is 1.95 Å. The Li(1)-O(6) bond length is 1.96 Å. The Li(1)-O(8) bond length is 2.40 Å. The Li(1)-O(9) bond length is 1.97 Å. Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form NbO6 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 32-40°. The Nb(1)-O(10) bond length is 2.01 Å. The Nb(1)-O(11) bond length is 1.96 Å. The Nb(1)-O(2) bond length is 2.05 Å. The Nb(1)-O(3) bond length is 1.96 Å. The Nb(1)-O(5) bond length is 2.03 Å. The Nb(1)-O(8) bond length is 1.98 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-40°. The Te(1)-O(10) bond length is 1.91 Å. The Te(1)-O(3) bond length is 1.92 Å. The Te(1)-O(5) bond length is 1.92 Å. The Te(1)-O(6) bond length is 2.04 Å. The Te(1)-O(7) bond length is 1.97 Å. The Te(1)-O(8) bond length is 1.91 Å. In the second Te site, Te(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. The Te(2)-O(1) bond length is 1.99 Å. The Te(2)-O(11) bond length is 1.90 Å. The Te(2)-O(12) bond length is 1.98 Å. The Te(2)-O(2) bond length is 1.90 Å. The Te(2)-O(4) bond length is 1.96 Å. The Te(2)-O(9) bond length is 2.00 Å. In the third Te site, Te(3) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. The Te(3)-O(1) bond length is 1.96 Å. The Te(3)-O(12) bond length is 1.96 Å. The Te(3)-O(4) bond length is 1.96 Å. The Te(3)-O(6) bond length is 1.98 Å. The Te(3)-O(7) bond length is 1.94 Å. The Te(3)-O(9) bond length is 1.98 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Te(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(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 Te(1), and one Te(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(3) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(1), one Nb(1), and one Te(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(2), and one Te(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom.