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Open access
Nature Communications, том 12, издание 1, номер публикации: 273

Synthesis of molecular metallic barium superhydride: pseudocubic BaH12

Chen Wuhao 1
Huang Xiaoli 1
Kruglov Ivan A. 3, 4
Song Hao 1
Duan Defang 1
Cui Tian 1, 7
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, China
Earth and Planets Laboratory, Carnegie Institution of Washington, Washington, USA
Center for Advanced Radiation Sources, The University of Chicago, Chicago, USA
School of Physical Science and Technology, Ningbo University, Ningbo, China
Тип документаJournal Article
Дата публикации2021-01-11
ИздательSpringer Nature
Название журналаNature Communications
Квартиль по SCImagoQ1
Квартиль по Web of ScienceQ1
Импакт-фактор 202117.69
General Chemistry
General Biochemistry, Genetics and Molecular Biology
General Physics and Astronomy
Краткое описание

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.

Пристатейные ссылки: 61
Цитируется в публикациях: 43


1. Chen W. и др. Synthesis of molecular metallic barium superhydride: pseudocubic BaH12 // Nature Communications. 2021. Т. 12. № 1.


DO - 10.1038/s41467-020-20103-5

UR -

TI - Synthesis of molecular metallic barium superhydride: pseudocubic BaH12

T2 - Nature Communications

AU - Chen, Wuhao

AU - Semenok, Dmitrii V.

AU - Kvashnin, Alexander G.

AU - Huang, Xiaoli

AU - Kruglov, Ivan A.

AU - Galasso, Michele

AU - Song, Hao

AU - Duan, Defang

AU - Goncharov, Alexander F.

AU - Prakapenka, Vitali B.

AU - Oganov, Artem R.

AU - Cui, Tian

PY - 2021

DA - 2021/01/11

PB - Springer Science and Business Media LLC

IS - 1

VL - 12

SN - 2041-1723

ER -

BibTex |


doi = {10.1038/s41467-020-20103-5},

url = {},

year = 2021,

month = {jan},

publisher = {Springer Science and Business Media {LLC}},

volume = {12},

number = {1},

author = {Wuhao Chen and Dmitrii V. Semenok and Alexander G. Kvashnin and Xiaoli Huang and Ivan A. Kruglov and Michele Galasso and Hao Song and Defang Duan and Alexander F. Goncharov and Vitali B. Prakapenka and Artem R. Oganov and Tian Cui},

title = {Synthesis of molecular metallic barium superhydride: pseudocubic {BaH}12},

journal = {Nature Communications}


Chen, Wuhao et al. “Synthesis of Molecular Metallic Barium Superhydride: Pseudocubic BaH12.” Nature Communications 12.1 (2021): n. pag. Crossref. Web.