Materials Data on Na6BeO4 by Materials Project

Abstract

Na6BeO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.32 Å) and three longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.76 Å) Be–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to seven Na1+ and one Be2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Na1+ and one Be2+ atom.