LiNb2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(7) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-41°. In the third P site, P(3) is bonded to one O(10), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-50°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one P(1) 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 P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Nb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one P(2) atom.
LiNb2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(7) atom. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(12) bond length is 2.08 Å. The Li(1)-O(2) bond length is 2.24 Å. The Li(1)-O(7) bond length is 2.00 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Nb(1)-O(11) bond length is 2.03 Å. The Nb(1)-O(2) bond length is 2.08 Å. The Nb(1)-O(3) bond length is 2.04 Å. The Nb(1)-O(5) bond length is 2.05 Å. The Nb(1)-O(7) bond length is 2.14 Å. The Nb(1)-O(9) bond length is 2.05 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Nb(2)-O(1) bond length is 2.11 Å. The Nb(2)-O(10) bond length is 2.04 Å. The Nb(2)-O(12) bond length is 2.13 Å. The Nb(2)-O(4) bond length is 2.05 Å. The Nb(2)-O(6) bond length is 2.04 Å. The Nb(2)-O(8) bond length is 2.01 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(11) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-41°. The P(2)-O(12) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(10), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-50°. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(7) bond length is 1.56 Å. The P(3)-O(8) bond length is 1.55 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one P(1) 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 P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Nb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one P(2) atom.