Materials Data on NaAsO6 by Materials Project

NaAsO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NaAsO6 sheet oriented in the (1, 0, 0) direction. Na is bonded to five O atoms to form corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) As–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one As, and one O atom. The O–O bond length is 1.65 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent As atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two O atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom.