Materials Data on Al3(PO8)2 by Materials Project

Abstract

(Al3P2O15)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al3P2O15 framework. In the Al3P2O15 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.81–1.95 Å. In the second Al site, 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 31°. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight 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 single-bond geometry to one Al atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Al atom.