LiNb(PO3)4 crystallizes in the monoclinic C2/c 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 P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Nb(1)O6 octahedra. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-59°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-57°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(2) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom.
LiNb(PO3)4 crystallizes in the monoclinic C2/c 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 P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Nb(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.17 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. Both Li(1)-O(6) bond lengths are 2.08 Å. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Both Nb(1)-O(2) bond lengths are 2.21 Å. Both Nb(1)-O(3) bond lengths are 2.16 Å. Both Nb(1)-O(4) bond lengths are 2.12 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-59°. The P(1)-O(1) bond length is 1.59 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-57°. The P(2)-O(1) bond length is 1.63 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.62 Å. The P(2)-O(6) bond length is 1.47 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(2) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom.