A Novel Nitridoborate Hydride Sr13[BN2]6H8 Elucidated from X‐ray and Neutron Diffraction Data

Abstract

AbstractMetal hydrides are an uprising compound class bringing up various functional materials. Due to the low X‐ray scattering power of hydrogen, neutron diffraction is often crucial to fully disclose the structural characteristics thereof. We herein present the second strontium nitridoborate hydride known so far, Sr13[BN2]6H8, formed in a solid‐state reaction of the binary nitrides and strontium hydride at 950 °C. The crystal structure was elucidated based on single‐crystal X‐ray and neutron powder diffraction in the hexagonal space group P63/m (no. 176), exhibiting a novel three‐dimensional network of [BN2]3− units and hydride anions connected by strontium cations. Further analyses with magic angle spinning (MAS) NMR and vibrational spectroscopy corroborate the presence of anionic hydrogen within the structure. Quantum chemical calculations reveal the electronic properties and support the experimental outcome. Sr13[BN2]6H8 expands the emerging family of nitridoborate hydrides, broadening the access to an open field of new, intriguing materials.