Materials Data on Al2PO8 by Materials Project

Abstract

Al2PO8 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.78–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. 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 distorted bent 120 degrees geometry to one Al and one P atom. 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 120 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a linear geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Al atoms.