In this work, we benchmark quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) for determining the crystal structures of two zwitterionic organic HCl salts, L-ornithine HCl...

It was recently reported that boron monoxide (BO) is formed through the cross-linking of B4O2 structural building units. Multiple theoretical phases agree with this description. Using pycnometry, mult...

The thermosalient effect is a rarely observed, potentially very useful and at the present, unpredictable mechanical response during a phase transition that is thought to hold the potential for rapid and clean energy conversion devoid of gaseous products. Here, we report the serendipitous discovery of a rare instance of a thermosalient organic solid that exhibits the effect below room temperature. The crystals of this carbazole-based material are dynamic at both molecular and macroscopic scales. Using variable temperature synchrotron X-ray diffraction and variable-temperature solid-state nuclear magnetic resonance (ssNMR), we thoroughly examined the hysteretic structural transition in this material, emphasizing its macroscopic reconfigurability. We discovered unexpected large-amplitude molecular oscillations in the low-temperature phase, which challenge conventional assumptions about salient materials. Notably, we combined 2H ssNMR with computational modeling to reveal this dual-scale dynamism, setting the groundwork for advancements in energy-efficient actuators, sensors, and intelligent materials. This work might open new avenues for developing crystalline materials that can be implemented in innovative devices operating seamlessly across various scales.

Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) is a nascent protocol for predicting, solving, and refining crystal structures. QNMRX-CSP employs a combination of solid...

We describe a new quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) protocol for the prediction and refinement of crystal structures, including its design, benchmarking, ...