LiNb(PO3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-58°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(2)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 25-59°. In the third P site, P(3) is bonded to one O(11), one O(7), one O(8), and one O(9) 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-56°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) 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 P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate 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 Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) 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(1) atom.
LiNb(PO3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The Li(1)-O(12) bond length is 2.36 Å. The Li(1)-O(2) bond length is 2.49 Å. The Li(1)-O(4) bond length is 1.96 Å. The Li(1)-O(5) bond length is 2.25 Å. The Li(1)-O(7) bond length is 2.44 Å. The Li(1)-O(8) bond length is 1.98 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Both Nb(1)-O(1) bond lengths are 2.11 Å. Both Nb(1)-O(5) bond lengths are 2.22 Å. Both Nb(1)-O(7) bond lengths are 2.14 Å. In the second Nb site, Nb(2) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Both Nb(2)-O(10) bond lengths are 2.12 Å. Both Nb(2)-O(12) bond lengths are 2.21 Å. Both Nb(2)-O(2) bond lengths are 2.13 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-58°. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(12) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(6) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(2)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 25-59°. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(3) bond length is 1.63 Å. The P(2)-O(4) bond length is 1.47 Å. The P(2)-O(6) bond length is 1.62 Å. In the third P site, P(3) is bonded to one O(11), one O(7), one O(8), and one O(9) 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-56°. The P(3)-O(11) bond length is 1.63 Å. The P(3)-O(7) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.47 Å. The P(3)-O(9) bond length is 1.62 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-59°. The P(4)-O(10) bond length is 1.50 Å. The P(4)-O(11) bond length is 1.61 Å. The P(4)-O(5) bond length is 1.51 Å. The P(4)-O(9) bond length is 1.60 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) 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 P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate 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 Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) 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(1) atom.