Materials Informatics Reveals Unexplored Structure Space in Cuprate Superconductors

Abstract: High-temperature superconducting cuprates have the potential to be transformative in a wide range of energy applications. In this work we analyse the corpus of historical data about cuprates using materials informatics and re-examine how their structures are related to their critical temperatures (Tc). The available data is highly clustered and no single database contains all the features of interest to properly examine trends. To work around these issues we employ a linear calibration approach that allows us to utilise multiple data sources -- combining fine resolution data for which the Tc is unknown with coarse resolution data where it is known. The hybrid data set constructed enables us to explore the trends in Tc with the apical and in-plane copper-oxygen distances. We show that large regions of the materials space have yet to be explored and highlight how novel experiments relying on nano-engineering of the crystal structure may enable us to explore such new regions. Based on the trends identified we propose that single layer Bi-based cuprates are good candidate systems for such experiments.