Materials Data on FePO6 by Materials Project
FePO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one 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 single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Fe atom.