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DOE OSTI · 1726305

Materials Data on ZnH6 by Materials Project

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Abstract

ZnH4H2 is Cubane-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrogen molecules and four ZnH4 clusters. In each ZnH4 cluster, Zn2+ is bonded in a rectangular see-saw-like geometry to four H+0.33- atoms. There is one shorter (1.52 Å) and three longer (1.53 Å) Zn–H bond length. There are four inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom.

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36 MATERIALS SCIENCEcrystal structureH-ZnZnH6

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2020-05-02. Materials Data on ZnH6 by Materials Project. https://doi.org/10.17188/1726305

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