science and technology A closer look at superionic phase transition in (NH4)4H2(SeO4)3: impedance spectroscopy under pressure By journals.iucr.org Published On :: The proton-conducting crystal (NH4)4H2(SeO4)3 is examined to check whether its conductivity spectra and the phase transition to the superprotonic phase are sensitive to subtle changes in the crystal structure and proton dynamics caused by various thermodynamic conditions. It is established that the kinetics of this transformation can be described using the Avrami model with an effective Avrami index value associated with homogeneous nucleation and three-dimensional growth of a new phase. Full Article text
science and technology The modulated low-temperature structure of malayaite, CaSnOSiO4 By journals.iucr.org Published On :: The crystal structure of malayaite, CaSnOSiO4, at T = 20 K has been refined, based on the presence of satellite reflections with a modulation vector of 0.26b*. The structural modulation is attributed to a soft optic phonon, dominated by motion of the Ca atoms. Full Article text
science and technology Structure variations within RSi2 and R2Si3 silicides. Part II. Structure driving factors By journals.iucr.org Published On :: Most articles dealing with R2TSi3 compounds are only interested in one specific composite or in a series of composites with varying T elements while keeping R fixed (or vice versa). The present work gives an overview of the complete range of 2:1:3 silicides, similar those of Hoffmann & Pöttgen (2001) and Pan et al. (2013). In contrast to the work of Hoffmann & Pöttgen (2001), reasons for formation of the different symmetries and superstructures are discussed. Here, crystallographic properties are in[the] focus, whereas physical and magnetic properties are omitted because those are given by Pan et al. (2013). READS LIKE AN ABSTRACT, please re-write and remove references if possible. Should be two sentences max. Full Article text
science and technology The mechanism of solvent-mediated desolvation transformation of lenvatinib mesylate from dimethyl sulfoxide solvate to form D By journals.iucr.org Published On :: The solvent-mediated desolvation process of newly discovered lenvatinib DMSO solvate to form II at different water volume fractions and temperatures was investigated. It is confirmed that the activity of water is the most important factor affecting the desolvation process: the desolvation process only occurs when the activity of water is greater than the activity of DMSO, and one new mechanism of solvent-mediated desolvation process was proposed. Full Article text
science and technology Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair-distribution function and lattice-energy minimizations By journals.iucr.org Published On :: The crystal structure of the nanocrystalline pigment monomethyl-quinacridone was solved from X-ray powder data. The orientational disorder was investigated using Rietveld refinements, structure refinement to the pair-distribution function, and lattice-energy minimizations of various ordered structural models. Full Article text
science and technology Synthesis and crystallographic, spectroscopic and computational characterization of the effects of O—R substituents on the torsional[torsion] angle of 3,3',4,4'-substituted biphenyls By journals.iucr.org Published On :: The synthesis, characterization and study of structures from a series of biphenyls substituted at positions 3, 3', 4 and 4' with groups connected to the biphenyl core through oxygen atoms are presented here. The molecular conformation is extensively studied both in the solid as well as in the liquid state, and the effect of different actors (such as packing and chain length) on the torsion angle between aromatic rings is analyzed. Full Article text
science and technology A new ZnII metallocryptand with unprecedented diflexure helix induced by V-shaped diimidazole building blocks By journals.iucr.org Published On :: A new ZnII metallocryptand is presented, with an unprecedented diflexure helix. Full Article text
science and technology Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds By journals.iucr.org Published On :: Crystal structure and microscopic optical properties of anthracene derivative compounds have been investigated by single-crystal synchrotron X-ray diffraction, laser confocal microscopy and fluorescence lifetime imaging microscopy. Full Article text
science and technology Forthcoming article in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials By journals.iucr.org Published On :: Full Article Still image
science and technology A new monoclinic structure type for ternary gallide MgCoGa2 By scripts.iucr.org Published On :: 2020-05-06 The crystal structure of MgCoGa2 (magnesium cobalt digallide) was solved by direct methods and refined in two space groups as P21/c (standard choice) and P21/n (non-standard choice). The refined lattice parameters for the standard choice are a = 5.1505 (2), b = 7.2571 (2), c = 8.0264 (3) Å and β = 125.571 (3)°, and for the non-standard choice are a = 5.1505 (2), b = 7.2571 (2), c = 6.5464 (2) Å and β = 94.217 (3)°. All parameters for MgCoGa2 refined to R1 = 0.027 and wR2 = 0.042 using 594 reflections. The crystal structure peculiarities of this compound are discussed. Particular attention has been given to relationships with other similar structures, such as YPd2Si and Fe3C. Crystallographic analysis, together with linear muffin-tin orbital electronic structure calculations, reveals the presence of three-dimensional polyatomic nets with partial covalent bonding between the Ga atoms. Full Article text
science and technology Acta Crystallographica Section C By journals.iucr.org Published On :: Full Article Still image
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