Oxford University team sets out to predict future perovskites

Oxford University researchers attempted to understand what makes certain combinations of elements in the Periodic Table arrange as perovskite crystals and others not, and whether the number and nature of undiscovered pervoskites can be.

The team examined the Norwegian mineralogist Victor Goldschmidt's 1926 hypothesis known as the 'no-rattling' approach: that the formability of perovskites follows a simple geometric principle, namely: The number of anions surrounding a cation tends to be as large as possible, subject to the condition that all anions touch the cation. It basically means that if we describe a crystal using a model of rigid spheres, in a perovskite the spheres tend to be tightly packed, so that none can move around freely. Using elementary geometry, Goldschmidt's hypothesis can be translated into a set of six simple mathematical rules that must be obeyed by the ions of a perovskite.

Goldschmidt's hypothesis had been used in one form or another in countless studies over the last century, in order to explain the formation of perovskites in qualitative terms, but its predictive power had never been assessed quantitatively. Now, the Oxford team used internet data-mining and statistical analysis to collect and study a library of more than 2000 chemical compounds which are known to form in various crystal structures, and use them to test the predictive power of Goldschmidt's hypothesis. The researchers found that this geometric model is actually capable of discriminating between compounds which are perovskites and those which are not with a higher success rate than sophisticated quantum-mechanical approaches.

In their study the team used this simple model to screen through nearly four million compositions, and predict the existence of more than 90,000 new perovskite materials that have not been synthesized yet. This library of predicted compounds offers the exciting challenge of uncovering the functionalities of these novel perovskites to the community working on the synthesis and characterization of new materials. Most importantly, this discovery may lead to the realization of entirely new functional materials for a broad range of technologies, from applications in energy, electronics and medicine.