@misc{hansen_synthesis_structures_2017, 
author={Hansen, B.R.S., Tumanov, N., Santoru, A., Pistidda, C., Bednarcik, J., Klassen, T., Dornheim, M., Filinchuk, Y., Jensen, T.R.},
title={Synthesis, structures and thermal decomposition of ammine MxB12H12 complexes (M = Li, Na, Ca)},
year={2017},
howpublished = {journal article},
doi = {https://doi.org/10.1039/C7DT01414G},
abstract = {A series of ammine metal-dodecahydro-closo-dodecaboranes, MxB12H12·nNH3 (M = Li, Na, Ca) were synthesized and their structural and thermal properties studied with in situ time-resolved synchrotron radiation powder X-ray diffraction, thermal analysis, Fourier transformed infrared spectroscopy, and temperature-programmed photographic analysis. The synthesized compounds, Li2B12H12·7NH3, Na2B12H12·4NH3 and CaB12H12·6NH3, contain high amounts of NH3, 43.3, 26.6 and 35.9 wt% NH3, respectively, which can be released and absorbed reversibly at moderate conditions without decomposition, thereby making the closo-boranes favorable ‘host’ materials for ammonia or indirect hydrogen storage in the solid state. In this work, fifteen new ammine metal dodecahydro-closo-dodecaborane compounds are observed by powder X-ray diffraction, of which six are structurally characterized, Li2B12H12·4NH3, Li2B12H12·2NH3, Na2B12H12·4NH3, Na2B12H12·2NH3, CaB12H12·4NH3 and CaB12H12·3NH3. Li2B12H12·4NH3 and Na2B12H12·4NH3 are isostructural and monoclinic (P21/n) whereas Na2B12H12·2NH3 and CaB12H12·3NH3 are both trigonal with space groups Pm1 and Rc, respectively. Generally, coordination between the metal and the icosahedral closo-borane anion is diverse and includes point sharing, edge sharing, or face sharing, while coordination of ammonia always occurs via the lone pair on nitrogen to the metal. Furthermore, a liquid intermediate is observed during heating of Li2B12H12·7NH3. This work provides deeper insight into the structural, physical, and chemical properties related to thermal decomposition and possible ammonia and hydrogen storage.},
note = {Online available at: \url{https://doi.org/10.1039/C7DT01414G} (DOI). Hansen, B.; Tumanov, N.; Santoru, A.; Pistidda, C.; Bednarcik, J.; Klassen, T.; Dornheim, M.; Filinchuk, Y.; Jensen, T.: Synthesis, structures and thermal decomposition of ammine MxB12H12 complexes (M = Li, Na, Ca). Dalton Transactions. 2017. vol. 46, no. 24, 7770-7781. DOI: 10.1039/C7DT01414G}}