ISIS Neutron and Muon Source Data Journal

Configurational and displacive disorder in the cubic NTE material Cd(CN)2

Abstract: Cubic cadmium(II) cyanide shows the most pronounced isotropic NTE effect known, with behaviour more than twice as extreme as that of better known materials such as ZrW2O8. This study aims to carry out an exploratory variable-T local structure study of 112Cd(CN)2 in the low temperature regime (10–300 K) with a number of important objectives: (i) to establish the extent to which ice-like rules govern the local Cd coordination environment (e.g. preference for CdC2N2); (ii) to determine the extent to which coordination environment is coupled to Cd off-centering; (iii) to identify the nature of collective NTE displacement modes populated on increasing temperature across the 10–300 K temperature regime; (iv) to determine the true Cd–C and Cd–N bond lengths for benchmarking our parallel DFT studies; (v) to identify any changes in local structure across the 150 K phase transition

Principal Investigator: Professor Andrew Goodwin
Experimenter: Ms Mia Baise
Experimenter: Dr Josh Makepeace
Local Contact: Dr Helen Playford
Experimenter: Professor David Keen
Experimenter: Dr Andrew Seel
Experimenter: Dr Chloe Coates

DOI: 10.5286/ISIS.E.RB1720378

ISIS Experiment Number: RB1720378

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 Andrew Goodwin et al; (2017): Configurational and displacive disorder in the cubic NTE material Cd(CN)2, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1720378

Data is released under the CC-BY-4.0 license.