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High-pressure Phase Transition of Alkali Metal-Transition Metal Deuteride Li

High-pressure Phase Transition of Alkali Metal-Transition Metal Deuteride Li

Yansun Yao, Elissaios Stavrou, Alexander F Goncharov, Arnab Majumdar, Hui Wang, Vitali B Prakapenka, Albert Epshteyn, Andrew P Purdy

J Chem Phys. 2017 Jun 21;146(23):234506.

PMID: 28641439

Abstract:

A combined theoretical and experimental study of lithium palladium deuteride (Li2PdD2) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li2PdD2 transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal-transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD2 complexes lose molecular integrity and are fused to extended [PdD2]∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li2PdD2 and alkali metal-transition metal hydrides in general.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP13587161	Lithium deuteride		13587-16-1	Price

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