Materials Data on Al2P3(HO3)3 by Materials Project

Abstract

Al2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one AlO6 octahedra. There is three shorter (1.84 Å) and three longer (1.99 Å) Al–O bond length. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. The P–H bond length is 1.40 Å. There is two shorter (1.52 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.