Li2FePO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. Fe(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. P(1) is bonded to four equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom.
Li2FePO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. Both Li(1)-O(1) bond lengths are 2.39 Å. All Li(1)-O(2) bond lengths are 2.11 Å. Fe(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. The Fe(1)-O(1) bond length is 1.81 Å. All Fe(1)-O(2) bond lengths are 2.06 Å. P(1) is bonded to four equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. All P(1)-O(2) bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom.