Beryllium Polyhydride Be4H8(H2)2 Synthesized at HP/HT

Hiroshi Fujihisa; Katsuya Shimizu; Keiji Kuno; Naohisa Hirao; Shigeo Sasaki; Takahiro Ishikawa; Takahiro Matsuoka; Takaya Nakagawa; Yasuo Ohishi

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arxiv 1911.01526 v2 pith:MPILSUPO submitted 2019-11-04 cond-mat.mtrl-sci physics.chem-ph

Beryllium Polyhydride Be4H8(H2)2 Synthesized at HP/HT

Takahiro Matsuoka , Hiroshi Fujihisa , Takahiro Ishikawa , Takaya Nakagawa , Keiji Kuno , Naohisa Hirao , Yasuo Ohishi , Katsuya Shimizu

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Shigeo Sasaki

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classification cond-mat.mtrl-sci physics.chem-ph

keywords be4h8berylliumcalculationspolyhydridestableab-initioabovebe-h

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We report the XRD and Raman scattering measurements in combination with DFT calculations that reveal the formation of beryllium polyhydride Be4H8(H2)2 by laser heating Be/H2 mixture to above 1700 K at pressures between 5 GPa and 8 GPa. The Be4H8(H2)2 crystallizes in a P6_3/mmc structure and consists of corner-sharing BeH4 tetrahedrons and H2 molecules that are in an interstitial site. The Be4H8(H2)2 is stable at least to 14 GPa on compression and stable down to 4 GPa at room temperature. Our ab-initio calculations suggest that the Be4H8(H2)2 is a meta-stable phase of Be-H system.

Beryllium Polyhydride Be4H8(H2)2 Synthesized at HP/HT

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