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 · Sun Feb 05 23:00:00 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, Journal Name: Nature Chemistry Journal Issue: 5 Vol. 9; ISSN 1755-4330

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Construction of a hybrid clamped cell for high-pressure neutron-diffraction experiments with a large diamond window Benz, S.; Möller, A.; Marioneck, T. Review of Scientific Instruments, Vol. 90, Issue 2 https://doi.org/10.1063/1.5066365	journal	February 2019
High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective Zurek, Eva; Bi, Tiange The Journal of Chemical Physics, Vol. 150, Issue 5 https://doi.org/10.1063/1.5079225	journal	February 2019
Helium-hydrogen immiscibility at high pressures Wang, Yu; Zhang, Xiao; Jiang, Shuqing The Journal of Chemical Physics, Vol. 150, Issue 11 https://doi.org/10.1063/1.5086270	journal	March 2019
High-pressure integrated synchrotron infrared spectroscopy system at the Shanghai Synchrotron Radiation Facility Goncharov, Alexander F.; Kong, Lingping; Mao, Ho-kwang Review of Scientific Instruments, Vol. 90, Issue 9 https://doi.org/10.1063/1.5109065	journal	September 2019
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Novel high-pressure calcium carbonates Yao, Xi; Xie, Congwei; Dong, Xiao Physical Review B, Vol. 98, Issue 1 https://doi.org/10.1103/physrevb.98.014108	journal	July 2018
Phase Diagram of Dense H 2 − He Mixtures: Evidence for Strong Chemical Association, Miscibility, and Structural Change Lim, Jinhyuk; Yoo, Choong-Shik Physical Review Letters, Vol. 120, Issue 16 https://doi.org/10.1103/physrevlett.120.165301	journal	April 2018
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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
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
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
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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
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

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