New article in Inorganic Chemistry - The 18-n+m Isomerism of IrIn3
Jul 02, 2023
My paper on the polymorphism of IrIn3 was published recently in Inorganic Chemistry. Check out "Entropic Control of Bonding, Guided by Chemical Pressure: Phase Transitions and 18-n+m Isomerism of IrIn3". This paper carries on the Frustrated and Allowed Structural Transitions (FAST) concept, in which structural relationships investigated from an electronic and atomic packing perspective. In my previous article about a series of superstructures in the REAl3 system, the electronic and atomic packing are in conflict. In this case, atomic packing prevails, and ultimately shapes the electronics of both the high and low temperature polymorphs.
TOC cover for IrIn3
The most fascinating part of the story was the unexpected introduction of vibrational entropy. In hindsight, it makes a lot of sense, however, when I first began on this project, I was focused on seeking out a story similar to REAl3. It took me quite a while (and a lot of headscratching) before I noticed the chemical pressure quadrupoles that made me even consider pursuing phonon calculations. These were not trivial calculations (cluster interruptions and user errors prolonged these months-long calculations even longer), but it was gratifying to tie these concepts into something tangible and close to literature: the phase transition temperature.
Overall, this project was a bit of a ride. I'm excited about the work we did, and the future work we could do with phonons. Who knows what's next!
Read the paper here: https://pubs.acs.org/doi/10.1021/acs.inorgchem.3c01496