A stable compound of helium and sodium at high pressure

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.; Stavrou, Elissaios; Lobanov, Sergey; Saleh, Gabriele; Qian, Guang -Rui; Zhu, Qiang; Gatti, Carlo; Deringer, Volker L.; Dronskowski, Richard; Zhou, Xiang -Feng; Prakapenka, Vitali B.; Konôpková, Zuzana; Popov, Ivan A.; Boldyrev, Alexander I.; Wang, Hui -Tian

doi:10.1038/nchem.2716

Title: A stable compound of helium and sodium at high pressure

Journal Article · Mon Feb 06 00:00:00 EST 2017 · Nature Chemistry

DOI:https://doi.org/10.1038/nchem.2716· OSTI ID:1357332

Dong, Xiao ^[1];

^[2]; Goncharov, Alexander F. ^[3]; Stavrou, Elissaios ^[4]; Lobanov, Sergey ^[5]; Saleh, Gabriele ^[6]; Qian, Guang -Rui ^[7]; Zhu, Qiang ^[7]; Gatti, Carlo ^[8]; Deringer, Volker L. ^[9]; Dronskowski, Richard ^[9];

^[10]; Prakapenka, Vitali B. ^[11]; Konôpková, Zuzana ^[12];

^[13]; Boldyrev, Alexander I. ^[14]; Wang, Hui -Tian ^[15]

Nankai Univ., Tianjin (China); Center for High Pressure Science and Technology Advanced Research, Beijing (China); Stony Brook Univ., Stony Brook, NY (United States)
Stony Brook Univ., Stony Brook, NY (United States); Skolkovo Institute of Science and Technology, Moscow (Russia); Moscow Institute of Physics and Technology, Moscow Region (Russia); Northwestern Polytechnical Univ., Xi'an (China); Carnegie Institute of Washington, Washington, D.C. (United States)
Chinese Academy of Sciences, Anhui (China)
Carnegie Institute of Washington, Washington, D.C. (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Carnegie Institute of Washington, Washington, D.C. (United States); Siberian Branch Russian Academy of Science, Novosibirsk (Russia)
Moscow Institute of Physics and Technology, Moscow Region (Russia)
Stony Brook Univ., Stony Brook, NY (United States)
Univ. di Milano, Milan (Italy)
RWTH Aachen Univ., Aachen (Germany)
Nankai Univ., Tianjin (China); Stony Brook Univ., Stony Brook, NY (United States)
Univ. of Chicago, Chicago, IL (United States)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
Utah State Univ., Logan, UT (United States); RUDN Univ., Moscow (Russia)
Utah State Univ., Logan, UT (United States)
Nankai Univ., Tianjin (China); Nanjing Univ., Nanjing (China)

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na₂He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes this material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na₈ cubes. As a result, we also predict the existence of Na₂HeO with a similar structure at pressures above 15 GPa.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1357332

Report Number(s):: LLNL-JRNL-680457

Journal Information:: Nature Chemistry, Vol. 9, Issue 5; ISSN 1755-4330

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 233 works

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Electrostatic force driven helium insertion into ammonia and water crystals under pressure Bai, Y.; Liu, Z.; Botana, J. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.42583	text	January 2019
Quantum Crystallography: Current Developments and Future Perspectives Genoni, Alessandro; Bučinský, Lukas; Claiser, Nicolas Wiley-VCH https://doi.org/10.7892/boris.119856	text	January 2018
Structure Prediction Drives Materials Discovery Oganov, Artem; Pickard, Christopher; Zhu, Qiang Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.39313	text	January 2019
Helium-Iron Compounds at Terapascal Pressures. Monserrat Sanchez, Bartomeu; Martinez-Canales, Miguel; Needs, Richard Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.30736	text	January 2018
Multiple superionic states in helium–water compounds Liu, C.; Gao, H.; Wang, Y. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.40331	text	January 2019
First steps towards a stable neon compound: observation and bonding analysis of [B 12 (CN) 11 Ne] − Mayer, Martin; Rohdenburg, Markus; van Lessen, Valentin Royal Society of Chemistry https://doi.org/10.48350/150589	text	January 2020
Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides Gao, Hao; Sun, Jian; Pickard, Chris J. arXiv https://doi.org/10.48550/arxiv.1409.2227	text	January 2014
Novel high-pressure calcium carbonates Yao, Xi; Xie, Congwei; Dong, Xiao arXiv https://doi.org/10.48550/arxiv.1707.03226	text	January 2017
Old puzzle of incommensurate crystal structure of calaverite AuTe$_2$ and predicted stability of novel AuTe compound Streltsov, Sergey V.; Roizen, Valerii V.; Ushakov, Alexey V. arXiv https://doi.org/10.48550/arxiv.1809.08052	text	January 2018
Prediction of the Reactivity of Argon with Xenon under High Pressures Yan, Xiao Z.; Chen, Yang M.; Geng, Hua Y. ACS Omega, Vol. 4, Issue 9 https://doi.org/10.1021/acsomega.9b00638	journal	August 2019
Advances in molecular mechanism of cardioprotection induced by helium Kong, Yan; Xu, Zhuan; Ding, Yi-ping Medical Gas Research, Vol. 7, Issue 2 https://doi.org/10.4103/2045-9912.208519	journal	January 2017

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