Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments

Abstract The practical level of accuracy of the plane-waves (PW) DFT calculations of the 91Zr chemical shielding (CS) and electric field gradient (EFG) solid-state NMR parameters has been thoroughly investigated to aid in structural studies of crystalline zirconium-containing systems. The CS and EFG data have been shown to be reliably described over wide ranges of benchmarking values by PW DFT calculations with an approximate inclusion of relativistic effects. Based on this, the 91Zr CS scale has been proposed, and the La2Zr2O7 pyrochlore has been investigated theoretically in terms of spatial orientations of its 91Zr CS and EFG tensors.