Materials Data on LiFe(PO3)5 by Materials Project

Abstract

LiFe(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.21 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 six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the second Fe site, 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 2.01–2.03 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to 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 distorted bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted 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 two P atoms. In the eleventh O site, O is bonded in a distorted 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 two P atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom.