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Synthesis of Weaire-Phelan Barium Polyhydride.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Peña-Alvarez, Miriam  ORCID logo  https://orcid.org/0000-0001-7056-7158
Martinez-Canales, Miguel 
Monserrat, Bartomeu  ORCID logo  https://orcid.org/0000-0002-4233-4071
Ackland, Graeme J 

Abstract

By combining pressures up to 50 GPa and temperatures of 1200 K, we synthesize the novel barium hydride, Ba8H46, stable down to 27 GPa. We use Raman spectroscopy, X-ray diffraction, and first-principles calculations to determine that this compound adopts a highly symmetric Pm3¯n structure with an unusual 534:1 hydrogen-to-barium ratio. This singular stoichiometry corresponds to the well-defined type-I clathrate geometry. This clathrate consists of a Weaire-Phelan hydrogen structure with the barium atoms forming a topologically close-packed phase. In particular, the structure is formed by H20 and H24 clathrate cages showing substantially weakened H-H interactions. Density functional theory (DFT) demonstrates that cubic Pm3¯n Ba8H46 requires dynamical effects to stabilize the H20 and H24 clathrate cages.

Description

Keywords

3402 Inorganic Chemistry, 34 Chemical Sciences

Journal Title

J Phys Chem Lett

Conference Name

Journal ISSN

1948-7185
1948-7185

Volume Title

12

Publisher

American Chemical Society (ACS)

Rights

All rights reserved
Sponsorship
Engineering and Physical Sciences Research Council (EP/P022596/1)