Materials Data on LiFePO4 by Materials Project

Abstract

LiFePO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Li–O bond lengths are 2.03 Å. Fe2+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Fe–O bond lengths are 2.05 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent FeO4 tetrahedra. All P–O bond lengths are 1.56 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.