Synthesis of molecular metallic barium superhydride: pseudocubic BaH12

Wuhao Chen, Dmitrii V. Semenok, Alexander G. Kvashnin, Xiaoli Huang (), Ivan A. Kruglov, Michele Galasso, Hao Song, Defang Duan, Alexander F. Goncharov, Vitali B. Prakapenka, Artem R. Oganov () and Tian Cui ()
Additional contact information
Wuhao Chen: Jilin University
Dmitrii V. Semenok: Skolkovo Institute of Science and Technology, Skolkovo Innovation Center
Alexander G. Kvashnin: Skolkovo Institute of Science and Technology, Skolkovo Innovation Center
Xiaoli Huang: Jilin University
Ivan A. Kruglov: Moscow Institute of Physics and Technology
Michele Galasso: Skolkovo Institute of Science and Technology, Skolkovo Innovation Center
Hao Song: Jilin University
Defang Duan: Jilin University
Alexander F. Goncharov: Earth and Planets Laboratory, Carnegie Institution of Washington
Vitali B. Prakapenka: The University of Chicago
Artem R. Oganov: Skolkovo Institute of Science and Technology, Skolkovo Innovation Center
Tian Cui: Jilin University

Nature Communications, 2021, vol. 12, issue 1, 1-9

Abstract: Abstract Following the discovery of high-temperature superconductivity in the La–H system, we studied the formation of new chemical compounds in the barium-hydrogen system at pressures from 75 to 173 GPa. Using in situ generation of hydrogen from NH3BH3, we synthesized previously unknown superhydride BaH12 with a pseudocubic (fcc) Ba sublattice in four independent experiments. Density functional theory calculations indicate close agreement between the theoretical and experimental equations of state. In addition, we identified previously known P6/mmm-BaH2 and possibly BaH10 and BaH6 as impurities in the samples. Ab initio calculations show that newly discovered semimetallic BaH12 contains H2 and H3– molecular units and detached H12 chains which are formed as a result of a Peierls-type distortion of the cubic cage structure. Barium dodecahydride is a unique molecular hydride with metallic conductivity that demonstrates the superconducting transition around 20 K at 140 GPa.

Date: 2021
References: Add references at CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
https://www.nature.com/articles/s41467-020-20103-5 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-020-20103-5

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-020-20103-5

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().