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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4986245· OSTI ID:1368302
 [1];  [2];  [3];  [4];  [5];  [6];  [7];  [7]
  1. Univ. of Saskatchewan, Saskatoon, SK (Canada); Canadian Light Source, Inc., Saskatoon, SK (Canada)
  2. Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.; Chinese Academy of Sciences (CAS), Heifei (China)
  4. Univ. of Saskatchewan, Saskatoon, SK (Canada)
  5. Jilin Univ., Changchun (China)
  6. Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS)
  7. Naval Research Lab. (NRL), Washington, DC (United States)
+ Show Author Affiliations
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. We report 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.
Research Organization:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
Chinese Academy of Sciences (CAS); Defense Advanced Research Projects Agency (DARPA); National Science Foundation (NSF); Natural Sciences and Engineering Research Council of Canada (NSERC); US Department of the Navy, Office of Naval Research (ONR); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
AC02-06CH11357; AC52-07NA27344; FG02-94ER14466
OSTI ID:
1368302
Alternate ID(s):
OSTI ID: 1364186
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 23 Vol. 146; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
ENGLISH

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