Na3SO4H—The First Representative of the Material Class of Sulfate Hydrides

Alexander Mutschke, Guy M. Bernard, Marko Bertmer, Antti J. Karttunen, Clemens Ritter, Vladimir K. Michaelis, Nathalie Kunkel*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

7 Citations (Scopus)
46 Downloads (Pure)


The first representative of a novel class of mixed-anionic compounds, the sulfate hydride Na3SO4H, and the corresponding deuteride Na3SO4D were obtained from the solid-state reaction of NaH or NaD with dry Na2SO4. Precise reaction control is required, because too harsh conditions lead to the reduction of sulfate to sulfide. A combined X-ray and neutron diffraction study revealed that the compound crystallizes in the tetragonal space group P4/nmm with the lattice parameters a=7.0034(2) Å and c=4.8569(2) Å. The sole presence of hydride and absence of hydroxide ions is proven by vibrational spectroscopy and comparison with spectra predicted from quantum chemical calculations. 1H and 23Na MAS NMR spectra are consistent with the structure of Na3SO4H: a single 1H peak at 2.9 ppm is observed, while two peaks at 15.0 and 6.2 ppm for the inequivalent 23Na sites are observed. Elemental analysis and quantum chemical calculations further support these results.

Original languageEnglish
Pages (from-to)5683-5687
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number11
Early online date13 Jan 2021
Publication statusPublished - 8 Mar 2021
MoE publication typeA1 Journal article-refereed


  • anions
  • density functional calculations
  • hydrides
  • NMR spectroscopy


Dive into the research topics of 'Na3SO4H—The First Representative of the Material Class of Sulfate Hydrides'. Together they form a unique fingerprint.

Cite this