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The synthesis, formation mechanism, crystal structure, and transport properties of the bismuth chalcohalide Bi 13 S 17 Br 3 are reported.
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Impact melt is a product of hyper-velocity impact events formed by the instantaneous melting of near-surface target rocks. Constraining the temperature of impact melt is vital to understanding its prograde heating and cooling history, which can have implications for inferring the environment of early Earth ~4.0 billion years ago when microbial life potentially arose. To date, only one datum on the initial impact melt temperature has been derived by Timms et al. These authors studied zirconia microstructures and crystallographic orientations that revealed the former presence of cubic zirconia, found in a black impact glass at the Mistastin Lake impact structure, Canada. The presence of cubic zirconia indicates a minimum temperature for the impact melt of >2370°C from the dissociation temperature of zircon to cubic zirconia and liquid SiO2. With only one temperature datum, it is still difficult to constrain the entire temperature range experienced during the impact melting process; from its instantaneous formation to thermal equilibrium with the “cold” clasts collected along the crater floor and walls. In addition, obtaining a temperature value from only one type of impactite limits the inferred temperature range, because each impactite experiences a different cooling history. In this study, we present a preliminary investigation of 61 zircon crystals, 14 of which are similar to those studied by Timms et al., from the Mistastin Lake impact structure. To acquire a more accurate temperature profile representative of impact melt, zircon crystals were collected from different types of impactites containing impact melt, including additional samples of the black impact glass studied by Timms et al.
Hard stoichiometric WB 4 is synthesized under high-pressure and high-temperature conditions.
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A family of coordination complexes of the type [Ru(SO 2 )(NH 3 ) 4 X] m+ Y n – (m, n = 1 or 2) exhibit optical switching capabilities in their single-crystal states. This striking effect is caused by the light-induced formation of SO 2 -linkage photoisomers, which are metastable if kept at suitably cool temperatures. We modeled the dark- and light-induced states of these large crystalline complexes via plane-wave (PW)- and molecular-orbital (MO)-based density functional theory (DFT) and time-dependent DFT in order to calculate their structural and optical properties; the calculated results are compared with experimental data. We show that the PW-DFT-based periodic models replicate the structural properties of these complexes more effectively than the MO-DFT-based molecular-fragment models, observing only small deviations in key bond lengths relative to the experimentally derived crystal structures. The periodic models were also found to more effectively simulate trends seen in experimental optical absorption spectra, with optical absorbance and coverage of the visible region increasing with the formation of the photoinduced geometries. The contribution of the metastable photoisomeric species more heavily focuses on the lower-energy end of the spectra. Spectra generated from the molecular-fragment models are limited by the geometry of the fragment used and the number of excited-state roots considered in those calculations. In general, periodic models outperform the molecular-fragment models owing to their ability to better appreciate the periodic phenomena that are present in these crystalline materials as opposed to MO approaches, which are finite methods. We thus demonstrate that PW-DFT-based periodic models should be considered as a more than viable method for simulating the optical and electronic properties of these single-crystal optical switches.
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.
Crystal structure of dipotassium tetranitroethide determined by single crystal X-ray diffraction techniques
Crystal structure of sodium bicarbonate
Crystal structure analysis of strontium bromide, determining bromine atom positions
Crystal structure analysis of strontium bromide, determining bromine atom positions
Crystal structure of propionic acid by x-ray diffraction
Crystal structure of valeric acid - hydrogen bonding of fatty acids determined by x-ray diffraction
Crystal-chemical and geophysical implications concerning earth mantle phase transitions from beta magnesium silicate crystal structure