Materials Data on Na2Al(P2O7)2 by Materials Project

Abstract

Na2Al(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. 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 1.88–1.93 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom.