Materials Data on NaZrP2O9 by Materials Project

Abstract

NaZrP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.20–2.62 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.17 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 three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of P–O bond distances ranging from 1.51–1.70 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–28°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a linear geometry to one Zr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted linear geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Zr and one P atom. In the ninth O site, O is bonded in a distorted linear geometry to one Zr and one P atom.