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DOE OSTI · 1694853

Materials Data on CaB2(H5N)2 by Materials Project

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Abstract

Ca(NH2BH3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ca(NH2BH3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six H1+ atoms. Both Ca–N bond lengths are 2.47 Å. There are a spread of Ca–H bond distances ranging from 2.35–2.40 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a 3-coordinate geometry to one Ca2+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.

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36 MATERIALS SCIENCEB-Ca-H-NCaB2(H5N)2crystal structure

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2020-05-02. Materials Data on CaB2(H5N)2 by Materials Project. https://doi.org/10.17188/1694853

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36 MATERIALS SCIENCE↗