The inherent displacive structural flexibility of MxV2O5 framework structures

Abstract

A Rigid Unit Mode (RUM) approach is used to investigate the inherent diplacive structural flexibility of layered and tunnel MxV2O5 framework structures. Characteristic low energy modes of distortion of these framework structures are identified which do not distort the essentially rigid constituent polyhedral units and which enable the framework structures to respond to the local crystal chemistry i.e. to the presence (or absence), as well as positioning, of a range of intercalating cations.