Materials Data on Al2P2H8C2NO8F by Materials Project

Abstract

(CH3)2NH2Al2P2O8F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dimethylazanium molecules and one Al2P2O8F framework. In the Al2P2O8F framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one AlO4F2 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 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 two equivalent AlO4F2 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one 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. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 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 distorted 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 bent 150 degrees geometry to one Al3+ and one P5+ atom. F1- is bonded in a water-like geometry to two equivalent Al3+ atoms.