Materials Data on FePO5 by Materials Project

Abstract

(Fe3P3O14)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Fe3P3O14 framework. In the Fe3P3O14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.14 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. There are two 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 FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. 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 single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.