Computational analysis and identification of battery materials

Crystallography is a powerful descriptor of the atomic structure of solid-state matter and can be applied to analyse the phenomena present in functional materials. Especially for ion diffusion – one of the main processes found in electrochemical energy storage materials – crystallography can describe and evaluate the elementary steps for the hopping of mobile species from one crystallographic site to another. By translating this knowledge into parameters and search for similar numbers in other materials, promising compounds for future energy storage materials can be identified. Large crystal structure databases like the ICSD, CSD, and PCD have accumulated millions of measured crystal structures and thus represent valuable sources for future data mining and big-data approaches. In this work we want to present, on the one hand, crystallographic approaches based on geometric and crystal-chemical descriptors that can be easily applied to very large databases. On the other hand, we want to show methodologies based on ab initio and electronic modelling which can simulate the structure features more realistically, incorporating also dynamic processes. Their theoretical background, applicability, and selected examples are presented.