Materials Data on Fe5P3O17 by Materials Project

Abstract

Fe5P3O17 crystallizes in the orthorhombic Ama2 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 equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second 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, an edgeedge with one FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.11 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 corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Fe and one P 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 bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.