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DOE OSTI · 1744023

Materials Data on NaBH4 by Materials Project

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Abstract

NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.39–2.67 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.

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36 MATERIALS SCIENCEB-H-Nacrystal structureNaBH4

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2020-05-03. Materials Data on NaBH4 by Materials Project. https://doi.org/10.17188/1744023

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36 MATERIALS SCIENCE↗