Materials Data on AlPO4 by Materials Project

Abstract

AlPO4 is Low Tridymite-derived structured and crystallizes in the hexagonal P6cc space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.