Materials Data on NaBH4 by Materials Project

Abstract

NaBH4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.26–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.28–2.54 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two Na1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom.