LiNb(TeO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(18), one O(19), one O(3), and one O(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(17), one O(20), one O(4), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(23) atom to form NbO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. In the second Nb site, Nb(2) is bonded to one O(11), one O(14), one O(16), one O(20), one O(5), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with two equivalent Te(3)O6 octahedra, and corners with two equivalent Te(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(12), one O(13), one O(18), one O(24), and one O(7) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Te(4)O6 octahedra, and corners with two equivalent Te(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. In the second Te site, Te(2) is bonded to one O(16), one O(2), one O(22), one O(23), one O(3), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. In the third Te site, Te(3) is bonded to one O(10), one O(15), one O(20), one O(21), one O(4), and one O(5) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Te(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. In the fourth Te site, Te(4) is bonded to one O(18), one O(19), one O(22), one O(3), one O(6), and one O(7) atom to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. In the fifth Te site, Te(5) is bonded to one O(1), one O(17), one O(21), one O(24), one O(4), and one O(8) atom to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the sixth Te site, Te(6) is bonded to one O(11), one O(14), one O(17), one O(19), one O(6), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Te(4)O6 octahedra, and corners with two equivalent Te(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Li(1), one Te(2), and one Te(4) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Li(2), one Te(3), and one Te(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(2) and one Te(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Te(4) and one Te(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(5), and one Te(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(2) and one Te(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Te(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(1), and one Te(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Nb(2) and one Te(6) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Li(2), one Nb(1), and one Te(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one Te(2) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(2), one Te(5), and one Te(6) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Li(1), one Te(1), and one Te(4) atom. In the nineteenth O site, O(19) is bonded in a T-shaped geometry to one Li(1), one Te(4), and one Te(6) atom. In the twentieth O site, O(20) is bonded in a T-shaped geometry to one Li(2), one Nb(2), and one Te(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Te(3) and one Te(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(5) atom.
LiNb(TeO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(18), one O(19), one O(3), and one O(8) atom. The Li(1)-O(12) bond length is 1.96 Å. The Li(1)-O(16) bond length is 1.96 Å. The Li(1)-O(18) bond length is 2.46 Å. The Li(1)-O(19) bond length is 2.41 Å. The Li(1)-O(3) bond length is 2.40 Å. The Li(1)-O(8) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(17), one O(20), one O(4), and one O(9) atom. The Li(2)-O(13) bond length is 1.99 Å. The Li(2)-O(15) bond length is 2.20 Å. The Li(2)-O(17) bond length is 2.00 Å. The Li(2)-O(20) bond length is 2.28 Å. The Li(2)-O(4) bond length is 2.27 Å. The Li(2)-O(9) bond length is 1.96 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(23) atom to form NbO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. The Nb(1)-O(10) bond length is 1.97 Å. The Nb(1)-O(12) bond length is 2.01 Å. The Nb(1)-O(13) bond length is 2.04 Å. The Nb(1)-O(15) bond length is 2.00 Å. The Nb(1)-O(2) bond length is 1.98 Å. The Nb(1)-O(23) bond length is 1.99 Å. In the second Nb site, Nb(2) is bonded to one O(11), one O(14), one O(16), one O(20), one O(5), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with two equivalent Te(3)O6 octahedra, and corners with two equivalent Te(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. The Nb(2)-O(11) bond length is 2.00 Å. The Nb(2)-O(14) bond length is 2.00 Å. The Nb(2)-O(16) bond length is 1.99 Å. The Nb(2)-O(20) bond length is 2.00 Å. The Nb(2)-O(5) bond length is 1.98 Å. The Nb(2)-O(9) bond length is 2.02 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(12), one O(13), one O(18), one O(24), and one O(7) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Te(4)O6 octahedra, and corners with two equivalent Te(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. The Te(1)-O(1) bond length is 1.98 Å. The Te(1)-O(12) bond length is 1.92 Å. The Te(1)-O(13) bond length is 1.90 Å. The Te(1)-O(18) bond length is 1.99 Å. The Te(1)-O(24) bond length is 1.99 Å. The Te(1)-O(7) bond length is 1.97 Å. In the second Te site, Te(2) is bonded to one O(16), one O(2), one O(22), one O(23), one O(3), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. The Te(2)-O(16) bond length is 1.93 Å. The Te(2)-O(2) bond length is 1.91 Å. The Te(2)-O(22) bond length is 1.99 Å. The Te(2)-O(23) bond length is 1.91 Å. The Te(2)-O(3) bond length is 2.01 Å. The Te(2)-O(9) bond length is 1.92 Å. In the third Te site, Te(3) is bonded to one O(10), one O(15), one O(20), one O(21), one O(4), and one O(5) atom to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Te(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. The Te(3)-O(10) bond length is 1.91 Å. The Te(3)-O(15) bond length is 1.92 Å. The Te(3)-O(20) bond length is 1.93 Å. The Te(3)-O(21) bond length is 1.98 Å. The Te(3)-O(4) bond length is 2.02 Å. The Te(3)-O(5) bond length is 1.91 Å. In the fourth Te site, Te(4) is bonded to one O(18), one O(19), one O(22), one O(3), one O(6), and one O(7) atom to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. The Te(4)-O(18) bond length is 1.98 Å. The Te(4)-O(19) bond length is 1.99 Å. The Te(4)-O(22) bond length is 1.95 Å. The Te(4)-O(3) bond length is 1.97 Å. The Te(4)-O(6) bond length is 1.96 Å. The Te(4)-O(7) bond length is 1.96 Å. In the fifth Te site, Te(5) is bonded to one O(1), one O(17), one O(21), one O(24), one O(4), and one O(8) atom to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. The Te(5)-O(1) bond length is 1.97 Å. The Te(5)-O(17) bond length is 1.98 Å. The Te(5)-O(21) bond length is 1.95 Å. The Te(5)-O(24) bond length is 1.97 Å. The Te(5)-O(4) bond length is 1.95 Å. The Te(5)-O(8) bond length is 1.96 Å. In the sixth Te site, Te(6) is bonded to one O(11), one O(14), one O(17), one O(19), one O(6), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Te(4)O6 octahedra, and corners with two equivalent Te(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. The Te(6)-O(11) bond length is 1.90 Å. The Te(6)-O(14) bond length is 1.89 Å. The Te(6)-O(17) bond length is 1.98 Å. The Te(6)-O(19) bond length is 1.98 Å. The Te(6)-O(6) bond length is 1.97 Å. The Te(6)-O(8) bond length is 2.00 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Li(1), one Te(2), and one Te(4) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Li(2), one Te(3), and one Te(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(2) and one Te(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Te(4) and one Te(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(5), and one Te(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(2) and one Te(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Te(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(1), and one Te(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Nb(2) and one Te(6) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Li(2), one Nb(1), and one Te(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one Te(2) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(2), one Te(5), and one Te(6) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Li(1), one Te(1), and one Te(4) atom. In the nineteenth O site, O(19) is bonded in a T-shaped geometry to one Li(1), one Te(4), and one Te(6) atom. In the twentieth O site, O(20) is bonded in a T-shaped geometry to one Li(2), one Nb(2), and one Te(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Te(3) and one Te(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(5) atom.