Materials Data on Fe2P3O13 by Materials Project

Abstract

Fe2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.28 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.00 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 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.75 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one P and one O atom. The O–O bond length is 1.36 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Fe and one O atom.