Materials Data on AlPO4 by Materials Project

Abstract

AlPO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent PO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is four shorter (1.83 Å) and two longer (2.01 Å) Al–O bond length. P5+ is bonded to six O2- atoms to form PO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent PO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.68 Å) and four longer (1.77 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent P5+ atoms.