Materials Data on FePO6 by Materials Project

Abstract

FePO4O2 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one FePO4 framework. In the FePO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Fe and one P atom. In the second O site, O is bonded in a linear geometry to 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 bent 150 degrees geometry to one Fe and one P atom.