The ultimate goal of materials scientists is to design and create materials with precise structures and tailored properties. Predictive technologies have advanced significantly with the rise of AI, yet the delicate nature of chemistry, where even the smallest change can alter a material’s behavior, remains a challenge for building truly chemically intuitive frameworks.
In a recent study, a team of researchers from the US presented a homologous series of barium-based crystals, where the family of materials was built from the same molecular building blocks and capable of forming an infinite range of structures. The only differences among the versions are the size and the arrangement of the blocks, brought about by slight changes in the ratio of the two elements with different electron affinities.
What makes this set of materials unique is that knowing one member of a sequence allows you to predict the next. The researchers believe that understanding the relationship between small changes and a material’s overall chemistry can help improve AI frameworks for predicting and synthesizing new materials.