Materials Data on LiFe2(PO4)3 by Materials Project

Abstract

LiFe2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six 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 bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.