Materials Data on Al3P2H6O11 by Materials Project

Abstract

Al3P2H6O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three PO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.79–1.92 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to one H+0.67+ and four O2- atoms. The Al–H bond length is 1.89 Å. There are a spread of Al–O bond distances ranging from 1.73–2.50 Å. In the third Al3+ site, Al3+ is bonded to one H+0.67+ and three O2- atoms to form AlHO3 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent AlHO3 tetrahedra. The Al–H bond length is 1.56 Å. There are a spread of Al–O bond distances ranging from 1.73–1.96 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlHO3 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Al3+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted bent 120 degrees geometry to one Al3+ and one O2- atom. The H–O bond length is 1.60 Å. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one P+4.50+ and one H+0.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one P+4.50+, and one H+0.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H+0.67+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one P+4.50+ and one H+0.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.