LiWPO5 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(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent W(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. 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 W(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent W(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 43-56°. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent W(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 43-54°. P(1) is bonded to one O(1), one O(2), one O(4), 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 W(1)O6 octahedra, and corners with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. 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 W(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 W(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one W(1), and one W(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one W(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one W(1), and one P(1) atom.
LiWPO5 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(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent W(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. Both Li(1)-O(1) bond lengths are 2.07 Å. Both Li(1)-O(2) bond lengths are 2.18 Å. Both Li(1)-O(3) bond lengths are 2.24 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 W(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. Both Li(2)-O(3) bond lengths are 2.22 Å. Both Li(2)-O(4) bond lengths are 2.12 Å. Both Li(2)-O(5) bond lengths are 2.13 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent W(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 43-56°. Both W(1)-O(3) bond lengths are 2.01 Å. Both W(1)-O(4) bond lengths are 2.09 Å. Both W(1)-O(5) bond lengths are 2.13 Å. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent W(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 43-54°. Both W(2)-O(1) bond lengths are 2.14 Å. Both W(2)-O(2) bond lengths are 2.09 Å. Both W(2)-O(3) bond lengths are 2.01 Å. P(1) is bonded to one O(1), one O(2), one O(4), 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 W(1)O6 octahedra, and corners with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 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 W(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 W(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one W(1), and one W(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one W(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one W(1), and one P(1) atom.