Analysis of stacking disorder in ice I using pair distribution functions

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‐mo...

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Bibliographic Details
Published in:Journal of applied crystallography 2018-08, Vol.51 (4), p.1211-1220
Main Authors: Playford, Helen Y., Whale, Thomas F., Murray, Benjamin J., Tucker, Matt G., Salzmann, Christoph G.
Format: Article
Language:English
Subjects:
Chemical properties
Diamonds
Distribution functions
Ice
Materials selection
Metals
Organic chemistry
polytypism
Powder
Stacking
stacking disorder
total scattering
Water chemistry
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Summary: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. The stacking disorder in ice I samples is analysed in a quantitative fashion using pair distribution functions derived from neutron total scattering. This approach is found to have several advantages compared with the traditional analysis of powder diffraction data.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576718009056