Formation of Molybdenum Deuteride at High Pressure: A Neutron Diffraction Study
The locations and occupancies of deuterium atoms in molybdenum deuteride were studied using time-of-flight neutron powder diffraction under pressures up to ∼6.2 GPa. We confirmed the <i>P</i>6<sub>3</sub>/<i>mmc</i> space group and determined the overstoichiometric deuterium content to give a composition of MoD<sub>1.15</sub>, showing that our data are sensitive to deuterium positions and occupancies. In MoD<sub>1.15</sub>, the majority of the interstitial deuterium atoms occupy the octahedral sites, and the remainder occupy the tetrahedral sites and exhibit relatively short interatomic distances of 1.49 and 1.90 Å to molybdenum atoms.
Authors
- Nicholas P. Funnell (ORCID: https://orcid.org/0000-0001-6280-036X)
- Craig L. Bull (ORCID: https://orcid.org/0000-0002-5170-6674)
- Zhongsheng Wei (ORCID: https://orcid.org/0000-0001-6316-1731)
- Stefan Klotz (ORCID: https://orcid.org/0000-0002-5682-4960)
- Christopher J. Ridley (ORCID: https://orcid.org/0000-0002-3060-9656)
- Colin R. Pulham (ORCID: https://orcid.org/0000-0002-3689-9594)
Institutions
- Rutherford Appleton Laboratory (GB)
- Centre National de la Recherche Scientifique (FR)
- Sorbonne Université (FR)
- Sorbonne University Abu Dhabi (AE)
- Institut de minéralogie, de physique des matériaux et de cosmochimie (FR)
- Université Paris 1 Panthéon-Sorbonne (FR)
- University of Edinburgh (GB)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2025-12-18
- DOI
- https://doi.org/10.1021/acs.inorgchem.5c04811
- Primary Topic
- Hydrogen Storage and Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00