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Published on: July 19, 2019
Structural isotope effects in metal hydrides and deuterides
Valeska P Ting1, Paul F Henry, Holger Kohlmann
1School of Chemistry, University of Southampton, UK.
Physical Chemistry Chemical Physics : PCCP
|February 19, 2010
Summary
Obtain precise crystal structure data from hydrogen-rich metal hydrides using neutron powder diffraction. This study shows direct analysis of hydrogenous samples is accurate, avoiding deuteration for improved research.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Crystallography
Background:
- Neutron powder diffraction is crucial for studying hydrogenous materials like metal hydrides.
- Traditionally, deuterated samples were required for accurate crystallographic data due to hydrogen's high neutron scattering cross-section.
- This often involved complex sample preparation, adding time and potential for error.
Purpose of the Study:
- To investigate the feasibility of obtaining high-quality crystallographic data directly from hydrogenous metal hydride samples.
- To compare structural refinements of hydrogenous samples versus their deuterated analogues.
- To assess the impact of modern neutron diffraction instrumentation on analyzing hydrogen-rich materials.
Main Methods:
- Direct comparison of crystal structure refinements for SrH(2) and BaH(2) with their deuteride analogues.
- Experiments conducted at low temperatures (2 K) and across a temperature range.
- Utilized rapid data collection on high-flux, medium-resolution, continuous wavelength neutron powder diffraction instruments.
Main Results:
- Precise and accurate crystallographic information was obtained from samples with over 60 atomic percent hydrogen.
- Direct analysis of hydrogenous samples yielded comparable results to deuterated analogues.
- Observed isotope effects in lattice parameters and atomic positions were documented.
Conclusions:
- Modern neutron diffraction techniques enable accurate structural analysis of hydrogenous metal hydrides without prior deuteration.
- Investigating compounds in their natural hydrogenous form is important for understanding true structural properties and isotope effects.
- This approach simplifies sample preparation and enhances the efficiency of crystallographic studies.
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