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Natural abundance solid-state 33S NMR study of NbS3

David M Halat, Sylvia Britto, Kent J Griffith, Erlendur Jónsson, Clare P Grey

OAI: oai:www.repository.cam.ac.uk:1810/297129 • DOI: 10.17863/CAM.44177

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Abstract

We report ultra-wideline, high-field natural abundance solid-state 33S NMR spectra of the Li-ion battery conversion electrode NbS3, the first 33S NMR study of a compound containing disulfide (S22-) units. The large quadrupolar coupling parameters (CQ ≈ 31 MHz) are consistent with values obtained from DFT calculations, and the spectra provide evidence for the linear Peierls distortion that doubles the number of 33S sites.