Special Issue "Advances in Synchrotron Radiation Applications for Crystal Structure Studies"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (30 September 2017)

Special Issue Editor

Guest Editor
Prof. Dr. William Clegg

School of Chemistry, Newcastle University, UK
Website | E-Mail
Interests: X-ray crystallography; crystal structure determination; X-ray diffraction technique development; applications of synchrotron radiation; crystallographic training

Special Issue Information

Dear Colleagues,

Crystal structure determination using X-rays is a well-established mature discipline with important applications in chemistry, physics, biology, environmental science, materials science, medicine, and engineering. It brings together scientists from a wide range of research areas, and is generally regarded as the most definitive and exhaustive form of experimental structural characterisation. Recent years have seen major enhancements in aspects of hardware and software, greatly extending the scope and power of the technique. Possibly, the greatest changes have been seen in X-ray detector technology with the widespread introduction since the 1990s of successive types of area detectors, giving advantages in speed, sensitivity and accuracy.

X-ray source developments in the local laboratory have also been important, with improvements in intensity, stability, and the use of advanced X-ray optics. However, much greater enhancements are achieved by carrying out data collection at a storage-ring synchrotron source. This brings advantages, not only in X-ray intensity (up to several orders of magnitude), but also in beam focusing and collimation, in wavelength selection for various purposes, and potentially in exploitation of the pulsed time-structure of the incident X-ray beam. Most of these advantages have been recognised and exploited for decades by biological macromolecular crystallography researchers, but have become generally available in chemical and materials science areas only in the last 20 years. Today, numerous synchrotron beamlines offer single-crystal diffraction capabilities for so-called ‘small molecule’ applications, though only a very few are dedicated to such applications rather than being shared with other diffraction and/or spectroscopic techniques. Nevertheless, there is a growing output of synchrotron-derived crystal structures, not only of relatively stable materials but also of transient and excited states through the emerging technique of photocrystallography. Both the facilities themselves and the uses to which they are put are undergoing significant development.

This Special Issue provides a forum for reports on technical developments and their applications, and for novel research in areas of crystallography that depend on, or benefit from, the use of synchrotron facilities. Scientists working in a wide range of disciplines are invited to contribute to this collection. The topics presented in the keywords cover broadly the focus of this Special Issue, but do not restrict it, as synchrotron applications in crystallography are growing and are likely to include particular approaches that have not yet been described; innovative contributions are particularly welcomed.

Prof. Dr. William Clegg
Guest Editor

Manuscript Submission Information

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Keywords

  • synchrotron crystallography beamlines
  • data collection and processing
  • crystal structures from synchrotron data
  • exploitation of high intensity, focusing and collimation
  • use of wavelength tunability
  • photocrystallography and other time-resolved studies

Published Papers (2 papers)

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Research

Open AccessArticle Synchrotron Radiation Pair Distribution Function Analysis of Gels in Cements
Crystals 2017, 7(10), 317; doi:10.3390/cryst7100317 (registering DOI)
Received: 22 September 2017 / Revised: 12 October 2017 / Accepted: 17 October 2017 / Published: 18 October 2017
PDF Full-text (1493 KB) | Supplementary Files
Abstract
The analysis of atomic ordering in a nanocrystalline phase with small particle sizes, below 5 nm, is intrinsically complicated because of the lack of long-range order. Furthermore, the presence of additional crystalline phase(s) may exacerbate the problem, as is the case in cement
[...] Read more.
The analysis of atomic ordering in a nanocrystalline phase with small particle sizes, below 5 nm, is intrinsically complicated because of the lack of long-range order. Furthermore, the presence of additional crystalline phase(s) may exacerbate the problem, as is the case in cement pastes. Here, we use the synchrotron pair distribution function (PDF) chiefly to characterize the local atomic order of the nanocrystalline phases, gels, in cement pastes. We have used a multi r-range analysis approach, where the ~4–7 nm r-range allows determining the crystalline phase contents; the ~1–2.5 nm r-range is used to characterize the atomic ordering in the nanocrystalline component; and the ~0.2–1.0 nm r-range gives insights about additional amorphous components. Specifically, we have prepared four alite pastes with variable water contents, and the analyses showed that a defective tobermorite, Ca11Si9O28(OH)2.8.5H2O, gave the best fit. Furthermore, the PDF analyses suggest that the calcium silicate hydrate gel is composed of this tobermorite and amorphous calcium hydroxide. Finally, this approach has been used to study alternative cements. The hydration of monocalcium aluminate and ye’elimite pastes yield aluminum hydroxide gels. PDF analyses show that these gels are constituted of nanocrystalline gibbsite, and the particle size can be as small as 2.5 nm. Full article
Open AccessArticle Structure of a Novel Spinel Li0.5Zn5/3Sb2.5/3O4 by Neutron and Synchrotron Diffraction Analysis
Crystals 2017, 7(9), 280; doi:10.3390/cryst7090280
Received: 27 July 2017 / Revised: 5 September 2017 / Accepted: 12 September 2017 / Published: 15 September 2017
PDF Full-text (2217 KB) | HTML Full-text | XML Full-text
Abstract
Zn7/3Sb2/3O4 is a secondary phase in ZnO-based varistors. Acceptor impurities, such as Li+, increase the resistivity. This effect is produced by a modification of the grain boundary barriers. The role of the cationic distribution in the
[...] Read more.
Zn7/3Sb2/3O4 is a secondary phase in ZnO-based varistors. Acceptor impurities, such as Li+, increase the resistivity. This effect is produced by a modification of the grain boundary barriers. The role of the cationic distribution in the mentioned events is worth clarifying. The Li0.5Zn5/3Sb2.5/3O4 room-temperature structure was determined by means of a neutron diffraction and synchrotron X-ray diffraction investigation. The title compound was prepared by conventional ceramic process. The elemental composition of the investigated sample was verified by means of electron microscopy—energy dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy. The neutron experiment was performed at the high-intensity neutron diffractometer with position-sensitive detector at the D1B beamline of the Laue-Langevin Institute, Grenoble. The high resolution synchrotron measurement was carried out at MCX beamline of Elettra Sincrotrone Trieste. Rietveld analysis was performed with the FullProf program. Li0.5Zn5/3Sb2.5/3O4 belongs to the spinel family, space group F d 3 ¯ m (227). The measured lattice parameter is a = 8.5567(1) Å. The Li+1 and Zn+2 ions are randomly distributed among the tetrahedral and octahedral sites as opposed to Sb+5 ions which have preference for octahedral sites. Fractional coordinate of oxygen, u = 0.2596(1), indicates a slight deformation of the tetrahedral and octahedral sites. The data given in this paper provide structural support for further studies on measurements and microscopic explanations of the interesting properties of this family of compounds. Full article
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