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

Metal 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, Sr-13[BN2](6)H-8, formed in a solid-state reaction of the binary nitrides and strontium hydride at 950 degrees C. The crystal structure was elucidated based on single-crystal X-ray and neutron powder diffraction in the hexagonal space group P6(3)/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. Sr-13[BN2](6)H-8 expands the emerging family of nitridoborate hydrides, broadening the access to an open field of new, intriguing materials.

Automated summary

Metal hydrides are a class of compounds that are used to create various functional materials. Neutron diffraction is necessary to study their structural characteristics due to the low scattering power of hydrogen for X-rays. In this study, a new strontium nitridoborate hydride, Sr-13[BN2](6)H-8, was synthesized and its crystal structure was determined using X-ray and neutron diffraction. The presence of anionic hydrogen within the structure was confirmed using MAS NMR and vibrational spectroscopy. Quantum chemical calculations supported the experimental findings. Sr-13[BN2](6)H-8 expands the family of nitridoborate hydrides and opens up possibilities for new and interesting materials.