LiNbPO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, 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 38-42°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), 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(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Nb(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one P(1) atom.
LiNbPO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. Both Li(1)-O(1) bond lengths are 2.08 Å. Both Li(1)-O(2) bond lengths are 2.16 Å. Both Li(1)-O(4) bond lengths are 2.27 Å. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. Both Li(2)-O(3) bond lengths are 2.11 Å. Both Li(2)-O(4) bond lengths are 2.31 Å. Both Li(2)-O(5) bond lengths are 2.09 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. Both Nb(1)-O(3) bond lengths are 2.10 Å. Both Nb(1)-O(4) bond lengths are 1.99 Å. Both Nb(1)-O(5) bond lengths are 2.15 Å. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. Both Nb(2)-O(1) bond lengths are 2.10 Å. Both Nb(2)-O(2) bond lengths are 2.12 Å. Both Nb(2)-O(4) bond lengths are 2.00 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, 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 38-42°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.54 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), 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(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Nb(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one P(1) atom.