Materials Data on Li2Fe(PO4)2 by Materials Project

Abstract

Li2Fe(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.93 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 FeO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Fe, and one P atom.