Materials Data on Al3(PO4)4 by Materials Project

Abstract

Al3(PO4)4 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two Al3(PO4)4 sheets oriented in the (0, 0, 1) direction. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra. There is one shorter (1.53 Å) and three 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 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.