Crystallography Open Database – an open-access collection of crystal structures

The Crystallography Open Database (COD) is an ongoing initiative by crystallographers to gather all published inorganic, metal–organic and small organic molecule structures in one database, providing a straightforward search and retrieval interface. The COD adopts an open-access model for its >80 000 structure files

Determination of the high-pressure crystal structure of BaWO4 and PbWO4

We report the results of both angle-dispersive x-ray diffraction and x-ray absorption near-edge structure studies in BaWO4 and PbWO4 at pressures of up to 56 GPa and 24 GPa, respectively. BaWO4 is found to undergo a pressure-driven phase transition at 7.1 GPa from the tetragonal scheelite structure (which is stable under normal conditions) to the monoclinic fergusonite structure whereas the same transition takes place in PbWO4 at 9 GPa. We observe a second transition to another monoclinic structure which we identify as that of the isostructural phases BaWO4-II and PbWO4-III (space group P21/n). We have also performed ab initio total energy calculations which support the stability of this structure at high pressures in both compounds. The theoretical calculations further find that upon increase of pressure the scheelite phases become locally unstable and transform displacively into the fergusonite structure. The fergusonite structure is however metastable and can only occur if the transition to the P21/n phases were kinetically inhibited. Our experiments in BaWO4 indicate that it becomes amorphous beyond 47 GPa.Comment: 46 pages, 11 figures, 3 table

Design and Performance Estimation of a Photonic Integrated Beamforming Receiver for Scan-On-Receive Synthetic Aperture Radar

Synthetic aperture radar is a remote sensing technology finding applications in a wide range of fields, especially related to Earth observation. It enables a fine imaging that is crucial in critical activities, like environmental monitoring for natural resource management or disasters prevention. In this picture, the scan-on-receive paradigm allows for enhanced imaging capabilities thanks to wide swath observations at finer azimuthal resolution achieved by beamforming of multiple simultaneous antenna beams. Recently, solutions based on microwave photonics techniques demonstrated the possibility of an efficient implementation of beamforming, overcoming some limitations posed by purely electronic solutions, offering unprecedented flexibility and precision to RF systems. Moreover, photonics-assisted RF beamformers can nowadays be realized as integrated circuits, with reduced size and power consumption with respect to digital beamforming approaches. This paper presents the design analysis and the challenges of the development of a hybrid photonic-integrated circuit as the core element of an X-band scan-on-receive spaceborne synthetic aperture radar. The proposed photonic-integrated circuit synthetizes three simultaneous scanning beams on the received signal, and performs the frequency down-conversion, guaranteeing a compact 15 cm2-form factor, less than 6 W power consumption, and 55 dB of dynamic range. The whole photonics-assisted system is designed for space compliance and meets the target application requirements, representing a step forward toward a deeper penetration of photonics in microwave applications for challenging scenarios, like the observation of the Earth from space

Metallosupramolecular self-assembly of a universal 3-ravel

In the realm of supramolecular chemistry, a small number of intricately interwoven structures that bridge the boundaries between art and science have been reported. These motifs, which typically form on the nanometre scale, display both considerable beauty and complexity. However, the generation of new topologies of this type has remained a very significant synthetic challenge. Here, we describe the synthesis of a discrete highly intertwined metallosupramolecular assembly based on a universal 3-ravel motif—a topology as yet unprecedented in supramolecular chemistry. The exotic, 20-component, [Fe8L12] ravel entanglement may be considered as a 'branched knot', with individual molecules displaying either left- or right-handed chirality. The formation of this cluster was demonstrated by single-crystal and powder X-ray diffraction. The arrangement is stabilized by a favourable combination of π–π interactions and Nature's tendency to minimize voids in molecular architectures

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

Using an open-access distribution model, the Crystallography Open Database (COD, http://www.crystallography.net) collects all known ‘small molecule / small to medium sized unit cell’ crystal structures and makes them available freely on the Internet. As of today, the COD has aggregated ∼150 000 structures, offering basic search capabilities and the possibility to download the whole database, or parts thereof using a variety of standard open communication protocols. A newly developed website provides capabilities for all registered users to deposit published and so far unpublished structures as personal communications or pre-publication depositions. Such a setup enables extension of the COD database by many users simultaneously. This increases the possibilities for growth of the COD database, and is the first step towards establishing a world wide Internet-based collaborative platform dedicated to the collection and curation of structural knowledge

Discovery and Cross-Section Measurement of Neutron-Rich Isotopes in the Element Range from Neodymium to Platinum at the FRS

With a new detector setup and the high-resolution performance of the fragment separator FRS at GSI we discovered 57 new isotopes in the atomic number range of 60$\leq Z \leq 78$: \nuc{159-161}{Nb}, \nuc{160-163}{Pm}, \nuc{163-166}Sm, \nuc{167-168}{Eu}, \nuc{167-171}{Gd}, \nuc{169-171}{Tb}, \nuc{171-174}{Dy}, \nuc{173-176}{Ho}, \nuc{176-178}{Er}, \nuc{178-181}{Tm}, \nuc{183-185}{Yb}, \nuc{187-188}{Lu}, \nuc{191}{Hf}, \nuc{193-194}{Ta}, \nuc{196-197}{W}, \nuc{199-200}{Re}, \nuc{201-203}{Os}, \nuc{204-205}{Ir} and \nuc{206-209}{Pt}. The new isotopes have been unambiguously identified in reactions with a $^{238}$U beam impinging on a Be target at 1 GeV/u. The isotopic production cross-section for the new isotopes have been measured and compared with predictions of different model calculations. In general, the ABRABLA and COFRA models agree better than a factor of two with the new data, whereas the semiempirical EPAX model deviates much more. Projectile fragmentation is the dominant reaction creating the new isotopes, whereas fission contributes significantly only up to about the element holmium.Comment: 9 pages, 4 figure

Practical diagnosis of cirrhosis in non-alcoholic fatty liver disease using currently available non-invasive fibrosis tests

Unlike for advanced liver fibrosis, the practical rules for the early non-invasive diagnosis of cirrhosis in NAFLD remain not well defined. Here, we report the derivation and validation of a stepwise diagnostic algorithm in 1568 patients with NAFLD and liver biopsy coming from four independent cohorts. The study algorithm, using first the elastography-based tests Agile3+ and Agile4 and then the specialized blood tests FibroMeterV3G and CirrhoMeterV3G, provides stratification in four groups, the last of which is enriched in cirrhosis (71% prevalence in the validation set). A risk prediction chart is also derived to allow estimation of the individual probability of cirrhosis. The predicted risk shows excellent calibration in the validation set, and mean difference with perfect prediction is only −2.9%. These tools improve the personalized non-invasive diagnosis of cirrhosis in NAFLD