DOI: 10.17188/1674118
title: Materials Data on Al8P8H22C14N4O33F2 by Materials Project

description: (C7N2H11)4(Al4P4O16F)4O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight n,n-dimethyl-1,2-dihydropyridin-4-amine molecules; four water molecules; and one Al4P4O16F framework. In the Al4P4O16F framework, there are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al site, Al is bonded to four O and one F atom to form AlO4F trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one AlO4F trigonal bipyramid. There is three shorter (1.81 Å) and one longer (1.88 Å) Al–O bond length. The Al–F bond length is 1.89 Å. In the third Al site, Al is bonded to four O and one F atom to form AlO4F trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one AlO4F trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.78–1.84 Å. The Al–F bond length is 1.97 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO4F trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three AlO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent AlO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4F trigonal bipyramid. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. F is bonded in a bent 120 degrees geometry to two Al atoms.