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DOE OSTI · 1272970

Materials Data on Y(BH4)3 by Materials Project

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Abstract

Y(BH4)3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Y3+ is bonded in a distorted q6 geometry to twelve H+0.50+ atoms. There are a spread of Y–H bond distances ranging from 2.28–2.35 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.

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36 MATERIALS SCIENCEB-H-Ycrystal structureY(BH4)3

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2020-04-29. Materials Data on Y(BH4)3 by Materials Project. https://doi.org/10.17188/1272970

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36 MATERIALS SCIENCE↗