Nobuko Ohba

Abstract When a sample’s X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously laborious to identify the crystal structure even for experts. This case commonly happens when researchers develop novel and complex materials. In this study, we propose a crystal structure creation scheme that reproduces a given XRD pattern.

The electrical properties of metal-organic frameworks (MOF) have attracted attention for MOF as electronic materials. We report on/off switchable electronic conduction behavior with thermal responsiveness in intercalated MOF (iMOF) with layered structure, 2,6-naphthalene dicarboxylate dilithium, which was previously reported as a reversible Li-intercalation electrode material.