Investigation of Topology Hidden in the Atomic Configuration of Crystals

Non-periodic nanostructures（hyperordered structures）hidden in atomic configurations of crystals are considered to be the origin of various physical properties. As experimental data containing information on hyperordered structures, we have focused on structure factors and real-space data obtained by X-ray and neutron total scattering measurements, and have investigated the structures of battery materials via reverse Monte Carlo（RMC）modeling using total scattering data. This article presents the analytical results of the atomic-configuration topology of TiNb2O7, which is considered to be one of next-generation negative electrode materials for lithium-ion batteries, and discusses the relationship between the topology and electrode properties.