Materials Data on NaPO6 by Materials Project

Abstract

NaPO6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four NaPO6 ribbons oriented in the (0, 1, 0) direction. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.75 Å. P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.49–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.