Natural abundance solid-state 33S NMR study of NbS3: applications for battery conversion electrodes

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

doi:10.1039/c9cc06059f

Natural abundance solid-state ³³S NMR study of NbS₃: applications for battery conversion electrodes

Chem Commun (Camb). 2019 Oct 17;55(84):12687-12690. doi: 10.1039/c9cc06059f.

Authors

David M Halat¹, Sylvia Britto¹, Kent J Griffith¹, Erlendur Jónsson², Clare P Grey¹

Affiliations

¹ Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. cpg27@cam.ac.uk.
² Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. cpg27@cam.ac.uk and Department of Physics, Chalmers University of Technology, 412 96, Gothenburg, Sweden.

PMID: 31588461
DOI: 10.1039/c9cc06059f

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.