High Q, High Resolution Diffraction Studies of the High Temperature Phase of Ammonium Borohydride

DOI

We ask for 1 day on HRPD to study the aristotype disordered rock-salt phase of ammonium borohydride. Our goal is to determine accurate cubic harmonic parameters to determine the nature of the cation and anion molecular orientational disorder and to compare our diffraction analysis with recently completed DFT molecular dynamics. Preliminary multisite diffraction analysis of low-Q WISH data broadly confirm the distinct difference between NH4 and BD4 orientational disorder. We require resolved diffraction data below 0.4A to compare diffraction and DFT-MD cubic harmonic analyses which will subsequently enable us to explore the DFT-MD with confidence to understand the nature of both the orientational hopping and also the complex dihydrogen bonding in this prototypic hydrogen storage material.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24090637
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24090637
Provenance
Creator Miss Katie Hore; Professor Bill David; Dr Anibal Ramirez-Cuesta; Dr Martin Jones
Publisher ISIS Neutron and Muon Source
Publication Year 2016
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2013-06-11T23:00:00Z
Temporal Coverage End 2013-06-12T23:00:00Z