Materials Data on Na2BeH4 by Materials Project
Na2BeH4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.32–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Na–H bond distances ranging from 2.24–2.42 Å. Be2+ is bonded in a tetrahedral geometry to four H1- atoms. All Be–H bond lengths are 1.44 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Na1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to four Na1+ and one Be2+ atom.