Materials Data on Fe(PO3)4 by Materials Project

Abstract

Fe(P2O5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Fe(P2O5)2 framework. In the Fe(P2O5)2 framework, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.13 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 a cornercorner with one FeO5 square pyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.63 Å) and one longer (1.73 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two P atoms. 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 linear geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two P atoms.