High-pressure phase transition of alkali metal-transition metal deuteride Li2PdD2

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


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.

Original languageEnglish
Article number234506
JournalJournal of Chemical Physics
Issue number23
StatePublished - 21 Jun 2017
Externally publishedYes


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