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Ba12[BN2]6.67H4: A Disordered Anti-Skutterudite filled with Nitridoborate Anions
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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6
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Angewandte Chemie - International Edition, Volume 63, issue 4
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 Im (Formula presented.) (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.
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The authors gratefully acknowledge the ISIS Neutron and Muon Source for granting beamtime (proposal no. 2220086), Christian Minke (Department of Chemistry, LMU Munich) for the MAS NMR measurements and Thomas Bräuniger (also LMU Munich) for helpful discussions of the resulting spectra. Open Access funding enabled and organized by Projekt DEAL.
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Wandelt, S L, Mutschke, A, Khalyavin, D, Steinadler, J, Karttunen, A J & Schnick, W 2024, 'Ba 12 [BN 2 ] 6.67 H 4 : A Disordered Anti-Skutterudite filled with Nitridoborate Anions', Angewandte Chemie - International Edition, vol. 63, no. 4, e202316469. https://doi.org/10.1002/anie.202316469