Materials Data on LiFePO5 by Materials Project
LiFePO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Fe–O bond distances ranging from 1.86–2.10 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent LiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two equivalent Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one Fe, and one P atom.