ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Compressibility studies of [NiAs]-derived CoNCN and Hf(NCN)2
Abstract: For reasons of packing efficiency NCN2?-containing solid state compounds typically adopt [NaCl]- or [NiAs]-derived crystal structures, similar to those presented by their chalcogenide counterparts. However, the extended linear NCN2? anion distinguishes itself from its spherical cousins with its ability to tilt. This has motivated us to carry out a comparative study of two [NiAs]-derived metal carbodiimides that we believe will display quite distinct compressibilities. In CoNCN (P63/mmc), the aristotype of a growing family of [NiAs]-derived metal carbodiimides, Co2+ cations reside in all of the octahedral holes which dictates that the NCN2? moieties are directed strictly along the 6-fold axis. By contrast, in vacancy ordered Hf(NCN)2 only 50 % of the octahedral voids are occupied such that the NCN2? dianion tilts away from the stacking axis by 28° in a porous wine-rack like structure. Indeed, recent DFT studies have predicted that CoNCN should exhibit zero linear compressibility along the stacking axis, whilst Hf(NCN)2 is expected to present negative linear compressibility along the same direction. We therefore propose to study the compressibility of these phases on the PEARL beamline via PND measurements up to 6 GPa in a Paris-Edinburgh press with a view to potential sensor applications. Furthermore, Rietveld analysis of the accrued data will give mechanistic insights into the behavior of the NCN2? scaffold as a function of pressure.
Principal Investigator: Dr Alexander Corkett
Local Contact: Dr Nicholas Funnell
Experimenter: Dr Jörg Voigt
Experimenter: Dr Karen Friese
Experimenter: Dr Andrzej Grzechnik
DOI: 10.5286/ISIS.E.RB2520516
ISIS Experiment Number: RB2520516
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2520516-1 | PEARL | 05 October 2028 | Download |
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:
Dr Alexander Corkett et al; (2025): Compressibility studies of [NiAs]-derived CoNCN and Hf(NCN)2, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2520516
Data is released under the CC-BY-4.0 license.
