Inorganic Chemistry · 2008 · 161 citations · 9 references
Natural SciencesChemistryMaterials ScienceCrystal StructurePhysical ChemistrySolid-state ChemistryAb Initio MethodsCrystal ChemistryCrystal SystemsCrystallographyX-ray CrystallographyX-ray DiffractionAlkali Metal ChemistryCrystal Structure-property RelationshipsFirst-principles ModelingIntermediate Species AnalysisNeutron SpectroscopyPowder DiffractionPowder Diffraction AnalysisPowder X-ray Diffraction
The crystal structure of solvent-free Li2B12H12 has been determined by powder X-ray diffraction and confirmed by a combination of neutron vibrational spectroscopy and first-principles calculations. This compound is a possible intermediate in the dehydrogenation of LiBH4, and its structural characterization is crucial for understanding the decomposition and regeneration of LiBH4. Our results reveal that the structure of Li2B12H12 differs from other known alkali-metal (K, Rb, and Cs) derivatives.
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Crystal structure and bonding of ordered C60
William I. F. David, R.M. Ibberson, J. C. Matthewman et al. · Nature · 1991 · 985 citations
Experimental studies on intermediate compound of LiBH4
Shin‐ichi Orimo, Yuko Nakamori, Nobuko Ohba et al. · Applied Physics Letters · 2006 · 240 citations · Full text