Abstract
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 P63/mmc space group and determined the overstoichiometric deuterium content to give a composition of MoD1.15, showing that our data are sensitive to deuterium positions and occupancies. In MoD1.15, 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.
| Original language | English |
|---|---|
| Pages (from-to) | 631-637 |
| Number of pages | 7 |
| Journal | Inorganic Chemistry |
| Volume | 65 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 12 2026 |
| Externally published | Yes |
Funding
The authors thank the ISIS Neutron and Muon Facility, part of the Science and Technology Facilities Council, for the provision of neutron beamtime on the PEARL instrument.(42)We also thank Chris Goodway and Mark Kibble for their technical support with the gas loading experiment. We are grateful to Dr Paul Henry for his helpful comments on the manuscript. This work was supported by a grant from the UKRI International Science Partnerships Fund (award ISPF-229) for partnership development between ISIS, Diamond and the Paul Scherrer Institute. The authors thank the ISIS Neutron and Muon Facility, part of the Science and Technology Facilities Council, for the provision of neutron beamtime on the PEARL instrument. We also thank Chris Goodway and Mark Kibble for their technical support with the gas loading experiment. We are grateful to Dr Paul Henry for his helpful comments on the manuscript. This work was supported by a grant from the UKRI International Science Partnerships Fund (award ISPF-229) for partnership development between ISIS, Diamond and the Paul Scherrer Institute.