Materials Data on Al2Fe(PO9)2 by Materials Project

Abstract

FeO6(AlPO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two chebi:30649 molecules and one AlPO6 sheet oriented in the (0, 0, 1) direction. In the AlPO6 sheet, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.83–1.93 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the sixth O site, O is bonded in a single-bond geometry to one Al atom.