Materials Data on FeAsO6 by Materials Project
FeAsO4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one FeAsO4 framework. In the FeAsO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–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 As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one As atom.