Materials Data on NaAl3(PO7)2 by Materials Project

Abstract

NaAl3(PO7)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.66 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 two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. 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 four equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.85–1.90 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Al atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms.