Playford, HY, Whale, TF orcid.org/0000-0002-1062-2685, Murray, BJ orcid.org/0000-0002-8198-8131 et al. (2 more authors) (2018) Analysis of stacking disorder in ice I using pair distribution functions. Journal of Applied Crystallography, 51 (4). pp. 1211-1220. ISSN 0021-8898
Abstract
Stacking-disordered materials display crystalline order in two dimensions but are disordered along the direction in which layered structural motifs are stacked. Countless examples of stacking disorder exist, ranging from close-packed metals, ice I and diamond to open-framework materials and small-molecule pharmaceuticals. In general, the presence of stacking disorder can have profound consequences for the physical and chemical properties of a material. Traditional analyses of powder diffraction data are often complicated by the presence of memory effects in the stacking sequences. Here it is shown that experimental pair distribution functions of stacking-disordered ice I can be used to determine local information on the fractions of cubic and hexagonal stacking. Ice is a particularly challenging material in this respect, since both the stacking disorder and the orientational disorder of the water molecules need to be described. Memory effects are found to contribute very little to the pair distribution functions, and consequently, the analysis of pair distribution functions is the method of choice for characterizing stacking-disordered samples with complicated and high-order memory effects. In the context of this work, the limitations of current structure-reconstruction approaches are also discussed.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Keywords: | stacking disorder; polytypism; ice; total scattering |
Dates: |
|
Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Environment (Leeds) > School of Earth and Environment (Leeds) > Inst for Climate & Atmos Science (ICAS) (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Inorganic Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 20 Aug 2018 14:30 |
Last Modified: | 20 Aug 2018 14:31 |
Status: | Published |
Publisher: | Wiley |
Identification Number: | 10.1107/S1600576718009056 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:134809 |