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Hydrogen hydrates are among the basic constituents of our solar system's outer planets, some of their moons, as well Neptune-like exo-planets. The details of their high-pressure phases and their thermodynamic conditions of formation and stability are fundamental information for establishing the presence of hydrogen hydrates in the interior of those celestial bodies, for example, against the presence of the pure components (water ice and molecular hydrogen). Here, we report a synthesis path and experimental observation, by X-ray diffraction and Raman spectroscopy measurements, of the most H2-dense phase of hydrogen hydrate so far reported, namely the compound 3 (or C3). The detailed characterisation of this hydrogen-filled ice, based on the crystal structure of cubic ice I (ice Ic), is performed by comparing the experimental observations with first-principles calculations based on density functional theory and the stochastic self-consistent harmonic approximation. We observe that the extreme (up to 90 GPa and likely beyond) pressure stability of this hydrate phase is due to the close-packed geometry of the hydrogen molecules caged in the ice Ic skeleton. [ABSTRACT FROM AUTHOR]

We report a detailed high pressure study on Eu1-xSrxTiO3 polycrystalline samples using synchrotron x-ray diffraction. We have observed a second-order antiferrodistortive phase transition for all doping levels which corresponds to the transition that has been previously explored as a function of temperature. The analysis of the compression mechanism by calculating the lattice parameters, spontaneous strains and tilt angles of the TiO6 octahedra leads to a high pressure phase diagram for Eu1-xSrxTiO3. [ABSTRACT FROM AUTHOR]

We report a detailed high pressure study on Eu1-xSrxTiO3 polycrystalline samples using synchrotron x-ray diffraction. We have observed a second-order antiferrodistortive phase transition for all doping levels which corresponds to the transition that has been previously explored as a function of temperature. The analysis of the compression mechanism by calculating the lattice parameters, spontaneous strains and tilt angles of the TiO6 octahedra leads to a high pressure phase diagram for Eu1-xSrxTiO3. [ABSTRACT FROM AUTHOR]

SrMnO3 is a perovskite compound which, unlike most perovskites, can be synthesized in three different but closely related polymorphs. In this paper, an experimental equation of state of the 6H polymorph is reported. The experimentally determined bulk modulus of SrMnO3 increases from 115.6(11) GPa in the 4H polymorph to 143.7(17) GPa in the 6H polymorph, while density functional theory (DFT) calculations predict a further increase to 172.5(4) GPa in the 3C polymorph. In situ observations of transformations between the three known polymorphs, under high pressure and high temperature conditions, are also reported. The results are compared with extensive DFT calculations and literature, and it is demonstrated that the 6H polymorph is the thermodynamically stable phase between 5.9(3) and 18.1(2) GPa at 0 K. The effect of possible oxygen substoichiometry is also explored, using DFT. Finally, the findings are combined with the existing knowledge of the phase behavior in this system to outline where further knowledge needs to be collected before a pressure/temperature (PT) phase diagram can be constructed for this system. [ABSTRACT FROM AUTHOR]

Hydrogen hydrates are among the basic constituents of our solar system's outer planets, some of their moons, as well Neptune-like exo-planets. The details of their high-pressure phases and their thermodynamic conditions of formation and stability are fundamental information for establishing the presence of hydrogen hydrates in the interior of those celestial bodies, for example, against the presence of the pure components (water ice and molecular hydrogen). Here, we report a synthesis path and experimental observation, by X-ray diffraction and Raman spectroscopy measurements, of the most H[Formula: see text]-dense phase of hydrogen hydrate so far reported, namely the compound 3 (or C[Formula: see text]). The detailed characterisation of this hydrogen-filled ice, based on the crystal structure of cubic ice I (ice I[Formula: see text]), is performed by comparing the experimental observations with first-principles calculations based on density functional theory and the stochastic self-consistent harmonic approximation. We observe that the extreme (up to 90 GPa and likely beyond) pressure stability of this hydrate phase is due to the close-packed geometry of the hydrogen molecules caged in the ice I[Formula: see text] skeleton.

A key challenge in the design of magnetic molecular switches is to obtain bistability at room temperature. Here, we show that application of moderate pressure makes it possible to convert a paramagnetic Fe III 2 Co II 2 square complex into a molecular switch exhibiting a full dia- to paramagnetic transition: Fe II Co III ⇔ Fe III Co II . Moreover, the complex follows a rare behavior: the higher the pressure, the broader the magnetic hysteresis. Thus, the application of an adequate pressure allows inducing a magnetic bistability at room temperature with predictable hysteresis width. The structural studies at different pressures suggest that the pressure-enhanced bistability is due to the strengthening of intermolecular interactions upon pressure increase. An original microscopic Ising-like model including pressure effects is developed to simulate this unprecedented behavior. Overall, this study shows that FeCo complexes could be very sensitive piezo switches with potential use as sensors., (© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.)