Materials Data on Al4P3(HO5)3 by Materials Project

Abstract

Al4P3(HO5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Al–O bond distances ranging from 1.81–2.05 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Al–O bond distances ranging from 1.81–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There is two shorter (1.51 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two 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. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one P5+ atom.