期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 60, 期 11, 页码 5683-5687出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202016582
关键词
anions; density functional calculations; hydrides; NMR spectroscopy
资金
- Institut Laue-Langevin [EASY-648]
- Fonds der Chemischen Industrie [Li 197/02]
- DFG within International Research Training Group IRTG 2022-Alberta Technical University of Munich School for Functional Hybrid Materials (ATUMS) [245845833]
- DAAD
- Academy of Finland as a part of the PPP Finland 2019 funding Scheme [324973]
- NSERC (DG CREATE)
- CFI
- Gov. of Alberta
- Projekt DEAL
- Academy of Finland (AKA) [324973, 324973] Funding Source: Academy of Finland (AKA)
A novel mixed-anionic compound, the sulfate hydride Na3SO4H, was successfully synthesized by precise reaction control to prevent the reduction of sulfate to sulfide. X-ray and neutron diffraction studies revealed its crystalline structure and properties.
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) angstrom and c=4.8569(2) angstrom. The sole presence of hydride and absence of hydroxide ions is proven by vibrational spectroscopy and comparison with spectra predicted from quantum chemical calculations. H-1 and Na-23 MAS NMR spectra are consistent with the structure of Na3SO4H: a single H-1 peak at 2.9 ppm is observed, while two peaks at 15.0 and 6.2 ppm for the inequivalent Na-23 sites are observed. Elemental analysis and quantum chemical calculations further support these results.
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