Abstract
Using a combination of Rietveld and reverse Monte Carlo (RMC) refinement of neutron total scattering data, we find that the 10 K structure of zinc(II) isonicotinate shows strong evidence of static disorder. This disorder takes the form of transverse displacements of the isonicotinate ligand and results in elongated atomic displacement parameters and dampening of the experimental G(r). We analyse the RMC configurations using an approach derived from geometric algebra. Complications regarding the inclusion of hydrogenous guest molecules within the pore structure are discussed. This study highlights the way in which structural flexibility can give rise to multiple lowenergy ground states in metal-organic framework materials.
Original language | English |
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Pages (from-to) | 313-320 |
Number of pages | 8 |
Journal | Zeitschrift fur Kristallographie |
Volume | 227 |
Issue number | 5 |
DOIs | |
State | Published - May 2012 |
Externally published | Yes |
Funding
Acknowledgements. This research was supported financially by the EPSRC (grant EP/G004528/2) and the ERC (project 279705), and by the STFC in the form of access to the GEM instrument at ISIS. We are grateful to J. W. Makepeace for assistance with the IGA measurements.
Keywords
- Local structure
- Metal-organic framework
- Pair distribution function
- Reverse Monte Carlo
- Static disorder