Materials Data on Na6V2B4AsO16 by Materials Project

Abstract

Na6V2B4AsO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.55 Å. V+4.50+ is bonded in an octahedral geometry to six equivalent O2- atoms. All V–O bond lengths are 1.94 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V+4.50+, and one B3+ atom.