Ag 3 [Co(CN) 6 ]. -The thermal expansion behavior of the title compound is characterized by XRD over the temperature range from 16 to 500 K, neutron time-of-flight total scattering measurements at temperatures of 10, 50, 150, and 300 K, and DFT calculations. The material expands along one set of directions at a rate comparable to the most weakly bound solids known and shows negative thermal expansion along a perpendicular direction 14 times larger than in ZrW 2 O 8 . -(GOODWIN*, A. L.; CALLEJA, M.; CONTERIO, M. J.; DOVE, M. T.; EVANS, J. S. O.; KEEN, D. A.; PETERS, L.; TUCKER, M. G.; Sci. (Washington, D. C., USA) 319 (2008) 5864, 794-797; Dep. Earth Sci., Univ. Cambridge, Cambridge CB2 3EQ, UK; Eng.) -W. Pewestorf 18-006
A cloud web platform for analysis and interpretation of atomic pair distribution function (PDF) data (PDFitc) is described. The platform is able to host applications for PDF analysis to help researchers study the local and nanoscale structure of nanostructured materials. The applications are designed to be powerful and easy to use and can, and will, be extended over time through community adoption and development. The currently available PDF analysis applications, structureMining, spacegroupMining and similarityMapping, are described. In the first and second the user uploads a single PDF and the application returns a list of best-fit candidate structures, and the most likely space group of the underlying structure, respectively. In the third, the user can upload a set of measured or calculated PDFs and the application returns a matrix of Pearson correlations, allowing assessment of the similarity between different data sets. structureMining is presented here as an example to show the easy-to-use workflow on PDFitc. In the future, as well as using the PDFitc applications for data analysis, it is hoped that the community will contribute their own codes and software to the platform.
Samples of cubic Zr1‐xSnxMo2O8 (0.2 ≤ x ≤ 1) are prepared by coprecipitation of aqueous ZnCl4 and ZrOCl2 with (NH4)6Mo7O24 followed by a controlled heating step (853 K, 0.5 h, heating rate of 2 K/min).
Amorphous calcium carbonate (ACC) is a precursor of crystalline calcium carbonate; hence, its structural information at the atomic level is very important for controlling the morphology of crystalline calcium carbonate. In this study, we attempted to elucidate the process of Sr extraction from aqueous solution by using ACC for the purpose of removal of radioactive Sr from the contaminated water leaked after the Fukushima Daiichi nuclear accident. The pair distribution functions, g(r) obtained by X-ray and neutron diffraction (ND) measurements show that ACC has a structure partially similar to that of monohydrocalcite, suggesting that ACC is transferred to the crystalline calcium carbonate starting from its crystal nucleus. Rietveld analysis of the ND data showed that the ACC that removed Sr was crystallized to calcite. However, the SrO coordination analyzed using extended X-ray absorption fine structure (EXAFS) implies that the local environment of O around Sr is similar to that in crystalline calcium carbonate aragonite.
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