ISIS Neutron and Muon Source Data Journal

Total scattering of Zintl phase deuterides CaSiD1.3, BaSiD1.9 and SrGeD1.3

Abstract: The Zintl phase hydrides CaSiH1.3, BaSiH1.9 and SrGeH1.3 exhibit hydride anions in alkaline earth metal voids as well as hydrogen bound to the polyanions formed by silicon / germanium. The latter case is especially rare making the characterisation of this element hydrogen bond fundamental. Literature discusses it controversially from a short covalent bond to a long bonding distance with only a weak interaction. Our group's Rietveld refinement of crystal structure models using neutron powder diffraction data support the covalent picture, but the results are not unambiguous. Furthermore, the hydrogen site bound to the p-block element shows a severe non-stoichiometry and, thus, local effects become important for the structure description. A pair-distribution function (pdf) analysis directly accesses the desired bond length and, thus, helps to extend our knowledge of Zintl phase hydrides.

Principal Investigator: Professor Holger Kohlmann
Experimenter: Dr Henry Auer
Local Contact: Dr Helen Playford

DOI: 10.5286/ISIS.E.RB1820488

ISIS Experiment Number: RB1820488

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Professor Holger Kohlmann et al; (2018): Total scattering of Zintl phase deuterides CaSiD1.3, BaSiD1.9 and SrGeD1.3, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1820488