Strontium Nitridoborate Hydride Sr2BN2H Verified by Single-Crystal X-ray and Neutron Powder Diffraction
Wandelt, S.L.; Karnas, A.; Mutschke, A.; Kunkel, N.; Ritter, C.; Schnick, W.
Inorganic Chemistry 61(32): 12685-12691
2022
ISSN/ISBN: 1520-510X
PMID: 35917523
Accession: 080161673
Combining different anions in one material allows tuning of its structural, magnetic, and electronic properties. We hereby present the mixed anion compound Sr2BN2H, expanding the less-known class of nitridoborate hydrides. Solid-state reaction of Sr2N, BN, and SrH2 at 850 °C in a tube furnace yielded a gray, air- and moisture-sensitive powder of Sr2BN2H. It crystallizes as colorless platelets in the orthorhombic space group Pnma (no. 62) with a = 9.9164(2), b = 3.9079(1), and c = 10.1723(2) Å and Z = 4. An initial structural model was obtained from single-crystal X-ray diffraction data and corroborated by neutron powder diffraction data of the corresponding deuteride. Further validation by 1H and 11B MAS NMR, FTIR, and Raman spectroscopy complements the structural proof of anionic hydrogen present in the compound. Quantum chemical calculations support the experimental findings and reveal the electronic structure of Sr2BN2H.