The high-pressure crystal structure evolution of CH₃NH₃PbBr₃ (MAPbBr₃) perovskite has been investigated by single-crystal X-ray diffraction and synchrotron-based powder X-ray diffraction. Single-crystal X-ray diffraction reveals that the crystal structure of MAPbBr₃ undergoes two phase transitions following the space-group sequence: Pm3̅m → Im3̅ → Pmn2₁, unveiling the occurrence of a nonpolar/polar transition (Im3̅ → Pmn2₁). The transitions take place at around 0.8 and 1.8 GPa, respectively. This result contradicts the previously reported phase transition sequence: Pm3̅m → Im3̅ →Pnma. In this work, the crystal structures of each of the three phases are determined from single-crystal X-ray diffraction analysis, which is later supported by Rietveld refinement of powder X-ray diffraction patterns. The pressure dependence of the crystal lattice parameters and unit-cell volumes are determined from the two aforementioned techniques, as well as the bulk moduli for each phase. The bandgap behavior of MAPbBr₃ has been studied up to around 4 GPa, by means of single-crystal optical absorption experiments. The evolution of the bandgap has been well explained using the pressure dependence of the Pb-Br bond distance and Pb-Br-Pb angles as determined from single-crystal X-ray diffraction experiments.

There are two high-temperature superconductor structures in the ScCaH_2n(n= 1–6) system. Among them, ScCaH₈contains H₁₈-cages and theT_creaches 212 K (200 GPa), while ScCaH₁₂has H₂₄-cages and theT_creaches 182 K (200 GPa).

In the present study, the high-pressure high-temperature equation of the state of iridium has been determined through a combination of in situ synchrotron X-ray diffraction experiments using laser-heating diamond-anvil cells (up to 48 GPa and 3100 K) and density-functional theory calculations (up to 80 GPa and 3000 K). The melting temperature of iridium at 40 GPa was also determined experimentally as being 4260 (200) K. The results obtained with the two different methods are fully consistent and agree with previous thermal expansion studies performed at ambient pressure. The resulting thermal equation of state can be described using a third-order Birch–Murnaghan formalism with a Berman thermal-expansion model. The present equation of the state of iridium can be used as a reliable primary pressure standard for static experiments up to 80 GPa and 3100 K. A comparison with gold, copper, platinum, niobium, rhenium, tantalum, and osmium is also presented. On top of that, the radial-distribution function of liquid iridium has been determined from experiments and calculations.

Nitrogen exhibits an exceptional polymorphism under extreme conditions, making it unique amongst the elemental diatomics and a valuable testing system for experiment-theory comparison. Despite attracting considerable attention, the structures of many high-pressure nitrogen phases still require unambiguous determination. Here, we report the structure of the elusive high-pressure high-temperature polymorph ι–N₂ at 56 GPa and ambient temperature, determined by single crystal X-ray diffraction, and investigate its properties using ab initio simulations. We find that ι–N₂ is characterised by an extraordinarily large unit cell containing 48 N₂ molecules. Geometry optimisation favours the experimentally determined structure and density functional theory calculations find ι–N₂ to have the lowest enthalpy of the molecular nitrogen polymorphs that exist between 30 and 60 GPa. The results demonstrate that very complex structures, similar to those previously only observed in metallic elements, can become energetically favourable in molecular systems at extreme pressures and temperatures.

Molecular nitrogen exhibits one of the strongest known interatomic bonds, while xenon possesses a closed-shell electronic structure: a direct consequence of which renders both chemically unreactive. Through a series of optical spectroscopy and x-ray diffraction experiments, we demonstrate the formation of a novel van der Waals compound formed from binary Xe-N₂ mixtures at pressures as low as 5 GPa. At 300 K and 5 GPa Xe(N₂)₂-I is synthesised, and if further compressed, undergoes a transition to a tetragonal Xe(N₂)₂-II phase at 14 GPa; this phase appears to be unexpectedly stable at least up to 180 GPa even after heating to above 2000 K. Raman spectroscopy measurements indicate a distinct weakening of the intramolecular bond of the nitrogen molecule above 60 GPa, while transmission measurements in the visible and mid-infrared regime suggest the metallisation of the compound at ~100 GPa.

The understanding of the interplay between crystal structure and electronic structure in semiconductor materials is of great importance due to their potential technological applications. Pressure is an ideal external control parameter to tune the crystal structures of semiconductor materials in order to investigate their emergent piezo-electrical and optical properties. Accordingly, we investigate here the high-pressure behavior of the semiconducting antiferromagnetic material β-Cu₂V₂O₇, finding it undergoes a pressure-induced phase transition to γ-Cu₂V₂O₇ below 4000 atm. The pressure-induced structural and electronic evolutions are investigated by single-crystal X-ray diffraction, absorption spectroscopy and ab initio density functional theory calculations. β-Cu₂V₂O₇ has previously been suggested as a promising photocatalyst for water splitting. Now, these new results suggest that β-Cu₂V₂O₇ could also be of interest with regards to barocaloric effects, due to the low phase -transition pressure, in particular because it is a multiferroic material. Moreover, the phase transition involves an electronic band gap decrease of approximately 0.2 eV (from 1.93 to 1.75 eV) and a large structural volume collapse of approximately 7%.