Materials Data on Fe3P2PbO14 by Materials Project

Abstract

Fe3PbP2O14 crystallizes in the triclinic P-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 four FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Fe–O bond distances ranging from 1.85–1.97 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 two equivalent PbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.07 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, corners with four equivalent PO4 tetrahedra, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. Pb is bonded to six O atoms to form distorted PbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pb–O bond distances ranging from 2.06–2.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Fe, one Pb, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Fe, one Pb, 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 150 degrees geometry to two Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one Pb atom.