Materials Data on KAl3(P2O9)4 by Materials Project

Abstract

KAl3(P4O17)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight water molecules and two KAl3(P4O17)2 sheets oriented in the (0, 0, 1) direction. In each KAl3(P4O17)2 sheet, K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.94–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.91 Å. 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 AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 16–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.02 Å. In the second O site, O is bonded in a linear geometry to one Al and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K, 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 single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P and one O atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K, 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 single-bond geometry to one K and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one K and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.