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

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:1355028

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

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. We also predict the existence of Na₂HeO with a similar structure at pressures above 15 GPa.

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: NSF; DARPA

OSTI ID:: 1355028

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

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: ENGLISH

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Metal-to-Semiconductor Transition and Electronic Dimensionality Reduction of Ca ₂ N Electride under Pressure Tang, Hu; Wan, Biao; Gao, Bo Advanced Science, Vol. 5, Issue 11 https://doi.org/10.1002/advs.201800666	journal	September 2018
Exotic species with explicit noble metal–noble gas–noble metal linkages Moreno, Norberto; Restrepo, Albeiro; Hadad, C. Z. Physical Chemistry Chemical Physics, Vol. 20, Issue 7 https://doi.org/10.1039/c7cp08085a	journal	January 2018
Na2He: a stable compound of helium and sodium at high pressure. Rzepa, Henry Imperial College London https://doi.org/10.14469/hpc/3590	dataset	January 2018
How and Why Does Helium Permeate Nonporous Arsenolite Under High Pressure? Guńka, Piotr A.; Hapka, Michał; Hanfland, Michael ChemPhysChem, Vol. 19, Issue 7 https://doi.org/10.1002/cphc.201701156	journal	February 2018
An essay on periodic tables Pyykkö, Pekka Pure and Applied Chemistry, Vol. 91, Issue 12 https://doi.org/10.1515/pac-2019-0801	journal	December 2019
Novel high-pressure calcium carbonates Yao, Xi; Xie, Congwei; Dong, Xiao arXiv https://doi.org/10.48550/arxiv.1707.03226	text	January 2017
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
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
Can quantum ideas explain chemistry’s greatest icon? Scerri, Eric Nature, Vol. 565, Issue 7741 https://doi.org/10.1038/d41586-019-00286-8	journal	January 2019
An aromatic noble-gas hydride: C6H5CCXeH Duarte, Luís; Khriachtchev, Leonid Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-02869-9	journal	June 2017
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
Dieter Cremer's contribution to the field of theoretical chemistry Kraka, Elfi; Cremer, Dieter International Journal of Quantum Chemistry, Vol. 119, Issue 6 https://doi.org/10.1002/qua.25849	journal	January 2019

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