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DOE OSTI · 1693346

Materials Data on NaBH4 by Materials Project

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Abstract

NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaBH4 sheets oriented in the (0, 0, 1) direction. 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 2.19–2.57 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. 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 two 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 one Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3- atom.

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36 MATERIALS SCIENCEB-H-Nacrystal structureNaBH4

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2020-05-02. Materials Data on NaBH4 by Materials Project. https://doi.org/10.17188/1693346

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