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Synthesis of molecular metallic barium superhydride: pseudocubic BaH12.

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.

journal_name

Nat Commun

journal_title

Nature communications

authors

Chen W,Semenok DV,Kvashnin AG,Huang X,Kruglov IA,Galasso M,Song H,Duan D,Goncharov AF,Prakapenka VB,Oganov AR,Cui T

doi

10.1038/s41467-020-20103-5

subject

Has Abstract

pub_date

2021-01-11 00:00:00

pages

273

issue

1

issn

2041-1723

pii

10.1038/s41467-020-20103-5

journal_volume

12

pub_type

杂志文章

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