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Published March 13, 2024 | Version v1
Journal article Open

Diverse high-pressure chemistry in Y-NH3BH3 and Y–paraffin oil systems

Creators

  • 1. University of Bayreuth
  • 2. University of Edinburgh
  • 3. University of Cologne
  • 4. Deutsches Elektronen-Synchrotron DESY
  • 5. European Synchrotron Radiation Facility
  • 6. University of Chicago

Description

The yttrium-hydrogen system has gained attention because of near-ambient temperature superconductivity reports in yttrium hydrides at high pressures. We conducted a study using synchrotron single-crystal x-ray diffraction (SCXRD) at 87 to 171 GPa, resulting in the discovery of known (two YH3 phases) and five previously unknown yttrium hydrides. These were synthesized in diamond anvil cells by laser heating yttrium with hydrogen-rich precursors—ammonia borane or paraffin oil. The arrangements of yttrium atoms in the crystal structures of new phases were determined on the basis of SCXRD, and the hydrogen content estimations based on empirical relations and ab initio calculations revealed the following compounds: Y3H11, Y2H9, Y4H23, Y13H75, and Y4H25. The study also uncovered a carbide (YC2) and two yttrium allotropes. Complex phase diversity, variable hydrogen content in yttrium hydrides, and their metallic nature, as revealed by ab initio calculations, underline the challenges in identifying superconducting phases and understanding electronic transitions in high-pressure synthesized materials.

Data availability

The details of the crystal structure investigations may be obtained from FIZ Karlsruhe (76344 Eggenstein-Leopoldshafen, Germany) by quoting the deposition numbers CSD 2295619, 2295636, 2295638, 2295639, 2295644, 2295626, 2295645, and 2295620. These data will be available on https://www.ccdc.cam.ac.uk/structures/ after the embargo period, i.e., after 18 July 2024. All CIF files and other information can be found in the main text or in the Supplementary Materials.

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Additional details

Identifiers

DOI
10.1126/sciadv.adl5416
Other
oai:uchicago.tind.io:11368

Funding

National Science Foundation
EAR - 1634415
Argonne National Laboratory
DE-AC02-06CH11357
UK Research and Innovation
MR/V025724/1
Deutsche Forschungsgemeinschaft
BY112/2-1
Deutsche Forschungsgemeinschaft
DU 945/15-1
Deutsche Forschungsgemeinschaft
DU 954–11/1
Deutsche Forschungsgemeinschaft
DU 393–9/2
Deutsche Forschungsgemeinschaft
DU 393–13/1
Linköpings Universitet
2009 00971

UChicago Information

Division(s)
Institutes & Centers
Center(s) or Institute(s)
Center for Advanced Radiation Sources