Materials Data on Li2Fe2(PO4)3 by Materials Project

Abstract

Li2Fe2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.07 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 four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There is two shorter (1.54 Å) and two longer (1.55 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 four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom.