Materials Data on LiFe2P3O13 by Materials Project

Abstract

LiFe2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.30 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.49 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are thirteen 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 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, 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 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a linear geometry to one Fe and one P atom.