Polyhydride CeH9 with an atomic-like hydrogen clathrate structure

Xin Li, Xiaoli Huang (), Defang Duan, Chris J. Pickard, Di Zhou, Hui Xie, Quan Zhuang, Yanping Huang, Qiang Zhou, Bingbing Liu and Tian Cui ()
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Xin Li: Jilin University
Xiaoli Huang: Jilin University
Defang Duan: Jilin University
Chris J. Pickard: University of Cambridge
Di Zhou: Jilin University
Hui Xie: Jilin University
Quan Zhuang: Jilin University
Yanping Huang: Jilin University
Qiang Zhou: Jilin University
Bingbing Liu: Jilin University
Tian Cui: Jilin University

Nature Communications, 2019, vol. 10, issue 1, 1-7

Abstract: Abstract Compression of hydrogen-rich hydrides has been proposed as an alternative way to attain the atomic metallic hydrogen state or high-temperature superconductors. However, it remains a challenge to get access to these states by synthesizing novel polyhydrides with unusually high hydrogen-to-metal ratios. Here we synthesize a series of cerium (Ce) polyhydrides by a direct reaction of Ce and H2 at high pressures. We discover that cerium polyhydride CeH9, formed above 100 GPa, presents a three-dimensional hydrogen network composed of clathrate H29 cages. The electron localization function together with band structure calculations elucidate the weak electron localization between H-H atoms and confirm its metallic character. By means of Ce atom doping, metallic hydrogen structure can be realized via the existence of CeH9. Particularly, Ce atoms play a positive role to stabilize the sublattice of hydrogen cages similar to the recently discovered near-room-temperature lanthanum hydride superconductors.

Date: 2019
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DOI: 10.1038/s41467-019-11330-6

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