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Synthesis of molecular metallic barium superhydride: pseudocubic BaH12

Author

Listed:
  • 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
    Dukhov Research Institute of Automatics (VNIIA))

  • 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
    Ningbo University)

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.

Suggested Citation

  • 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 & , 2021. "Synthesis of molecular metallic barium superhydride: pseudocubic BaH12," Nature Communications, Nature, vol. 12(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-020-20103-5
    DOI: 10.1038/s41467-020-20103-5
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    Cited by:

    1. Zhiwen Li & Xin He & Changling Zhang & Xiancheng Wang & Sijia Zhang & Yating Jia & Shaomin Feng & Ke Lu & Jianfa Zhao & Jun Zhang & Baosen Min & Youwen Long & Richeng Yu & Luhong Wang & Meiyan Ye & Zh, 2022. "Superconductivity above 200 K discovered in superhydrides of calcium," Nature Communications, Nature, vol. 13(1), pages 1-5, December.

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