A combined ultra-wideline solid-state NMR and DFT study of 137Ba electric field gradient tensors in barium compounds

Abstract

Ultra-wideline 137Ba solid-state (SS) NMR spectra have been obtained from a series of five barium compounds (BaSO4, BaMoO4, Ba(CH3COO)2, Ba(OH)2·8H2O and α-Ba2P2O7), using the broadband WURST-QCPMG pulse sequence and magnetic field of 21.1T. The signals from the two distinct crystallographic sites in α-Ba2P2O7 are resolved, with one of them demonstrating a CQ of 42.3±0.3MHz, the largest obtained for 137Ba in a powder. The quadrupolar parameters reported in this work are in excellent agreement with the DFT calculations and correlate well with those previously reported by Hamaed et al. (2010) [24].