Materials Data on Fe3(PO6)2 by Materials Project

Abstract

Fe3(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.04 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 three equivalent PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.87–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six 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 120 degrees 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 bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a water-like geometry to two Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.