Structural studies on Functional Materials using Solid-State NMR, Powder X-ray Diffraction and DFT Calculations

Abstract

Analytical and theoretical techniques were used in this work for structural studies of framework materials. One and two dimensional 31P and 17O solid state NMR experiments highlight subtle thermally induced structural changes in (MoO2)2P2O7 pyrophosphate, tungsten trioxide WO3 and negative thermal expansion ZrW2O8. DFT methods using CASTEP software to calculate 31P and 17O NMR parameters are performed on these structures and discussed in comparison to experimental results, published structures and thermal mechanisms