LiWPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. W(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent Li(1)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 33-63°. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one P(1) atom.
LiWPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Li(1)-O(2) bond lengths are 2.26 Å. Both Li(1)-O(3) bond lengths are 2.16 Å. Both Li(1)-O(4) bond lengths are 2.28 Å. W(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent Li(1)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 33-63°. The W(1)-O(1) bond length is 2.06 Å. The W(1)-O(4) bond length is 2.18 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) W(1)-O(2) bond length. Both W(1)-O(3) bond lengths are 2.11 Å. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.57 Å. Both P(1)-O(3) bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one P(1) atom.