DOI: 10.17188/1677109
title: Materials Data on AlP3H10O11 by Materials Project

description: AlP3(H4O5)2H2O crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of four water molecules and two AlP3(H4O5)2 sheets oriented in the (0, 0, 1) direction. In each AlP3(H4O5)2 sheet, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five PHO3 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.40+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to one H+0.40+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. The P–H bond length is 1.40 Å. There is two shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one H+0.40+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent H+0.40+ sites. In the first H+0.40+ site, H+0.40+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.40+ site, H+0.40+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.40+ site, H+0.40+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.40+ site, H+0.40+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the fifth H+0.40+ site, H+0.40+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.40+ site, H+0.40+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H+0.40+ site, H+0.40+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H+0.40+ site, H+0.40+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H+0.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.40+ 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. 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 120 degrees geometry to one P5+ and one H+0.40+ 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 bent 120 degrees geometry to one P5+ and one H+0.40+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.40+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H+0.40+ atoms.