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Issue 29, 2015
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Structural morphologies of high-pressure polymorphs of strontium hydrides

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Abstract

It is now known that the structure and properties of a material can be significantly altered under extreme compression. In this work, a structural search was performed to investigate the phase stabilities and structures of SrH2n (n = 1–5) in the pressure range of 50–300 GPa. The high-pressure polymorphs reveal a variety of hydrogen structural units ranging from monatomic hydride to linear and bent H3 and spiral polymer chains. A novel graphene like H-layer structure was found to exist in SrH10 at 300 GPa. The structural diversity in the predicted high pressure structures provides an opportunity for an in-depth analysis of the chemical bonding in the high pressure polyhydrides. It is shown from theoretical calculations that the electronegativity of molecular hydrogen is similar to that of group 13 and 14 elements. This resulted in electrons being transferred from Sr to the hydrogen molecules. Thus, a consideration of the number of valence electrons available from Sr that can be shared among the H2 serves as a useful guide to rationalize the structures of the H-moieties. An alternative description of the high pressure structures differing from a previous study is presented here.

Graphical abstract: Structural morphologies of high-pressure polymorphs of strontium hydrides

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Publication details

The article was received on 14 Mar 2015, accepted on 22 Jun 2015 and first published on 23 Jun 2015


Article type: Paper
DOI: 10.1039/C5CP01510C
Citation: Phys. Chem. Chem. Phys., 2015,17, 19379-19385
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    Structural morphologies of high-pressure polymorphs of strontium hydrides

    Y. Wang, H. Wang, J. S. Tse, T. Iitaka and Y. Ma, Phys. Chem. Chem. Phys., 2015, 17, 19379
    DOI: 10.1039/C5CP01510C

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