Playford, HY;
Whale, TF;
Murray, B;
Tucker, MG;
Salzmann, CG;
(2018)
Analysis of stacking disorder in ice I using pair distribution functions.
Journal of Applied Crystallography
, 51
pp. 1211-1220.
10.1107/S1600576718009056.
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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.
Type: | Article |
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Title: | Analysis of stacking disorder in ice I using pair distribution functions |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1107/S1600576718009056 |
Publisher version: | https://doi.org/10.1107/S1600576718009056 |
Language: | English |
Additional information: | This is the published version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
Keywords: | stacking disorder; polytypism; ice; total scattering |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
URI: | https://discovery.ucl.ac.uk/id/eprint/10056234 |
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