Materials Data on Li3Fe2(PO4)3 by Materials Project

Abstract

Li3Fe2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.10 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.