Materials Data on Fe3PO7 by Materials Project

Abstract

Fe3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Fe3+ and one P5+ atom.