DM Xpress - Resolving the Structure of Bulk Li2.19PO2.8N0.53 Glass

Lithium phosphorous oxynitrate (LiPON) are amorphous materials promising for being targeted for next generation solid-state batteries due to their chemical and mechanical stability against lithium metal. While these materials are synthetised as thin-films, bulk electrolytes have enhanced structural stability and mechanical strength, coupled with simple manufacturing and reduced interfacial damage. Here, we have synthetized for the first time LiPON in bulk, with the same composition of LiPON thin-films. Preliminary PDF analysis from silver-source X-ray measurements show that the oxygen atoms are in part coordinated with the phosphorous, while the nitrogen atoms are found at longer distances, with lower coordination than expected, as they might be involved in N-Li motifs. Our X-ray study cannot determine unambiguously the role of lithium in the glass arrangement, and therefore we are requesting one measurement on SANDALS (~2h). The aim of this measurement is twofold: firstly bulk LiPON is the best candidate for a quantitative structural characterization of these glasses including the occurrence (and not just the existence) of the bonding motifs; secondly the experimental results will be compared with the ones obtained from machine learning. When agreement is reached, we can then confidently use ML as a tool to predict the material structure and composition that maximise the electrochemical performances of these solid electrolytes.