Strontium Nitridoborate Hydride Sr₂BN₂H Verified by Single-Crystal X-ray and Neutron Powder Diffraction

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.