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- Title
Ba<sub>12</sub>[BN<sub>2</sub>]<sub>6.67</sub>H<sub>4</sub>: A Disordered Anti‐Skutterudite filled with Nitridoborate Anions.
- Authors
Wandelt, Sophia L.; Mutschke, Alexander; Khalyavin, Dmitry; Steinadler, Jennifer; Karttunen, Antti J.; Schnick, Wolfgang
- Abstract
Skutterudites are of high interest in current research due to their diversity of structures comprising empty, partially filled and filled variants, mostly based on metallic compounds. We herein present Ba12[BN2]6.67H4, forming a non‐metallic filled anti‐skutterudite. It is accessed in a solid‐state ampoule reaction from barium subnitride, boron nitride and barium hydride at 750 °C. Single‐crystal X‐ray and neutron powder diffraction data allowed to elucidate the structure in the cubic space group Im3‾ ${\bar{3}}$ (no. 204). The barium and hydride atoms form a three‐dimensional network consisting of corner‐sharing HBa6 octahedra and Ba12 icosahedra. Slightly bent [BN2]3− units are located in the icosahedra and the voids in‐between. 1H and 11B magic angle spinning (MAS) NMR experiments and vibrational spectroscopy further support the structure model. Quantum chemical calculations coincide well with experimental results and provide information about the electronic structure of Ba12[BN2]6.67H4.
- Subjects
MAGIC angle spinning; X-ray powder diffraction; ICOSAHEDRA; SPACE groups; ANIONS; BORON nitride
- Publication
Angewandte Chemie, 2024, Vol 136, Issue 4, p1
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.202316469