Materials Data on Fe3P4O15 by Materials Project

Abstract

Fe3P4O15 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. In the second 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 1.92–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a water-like geometry to one Fe and 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 distorted bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom.