Crystal structure, neutron vibrational spectroscopy, and DFT calculations of Li2B12H12 · 4H2O

The crystal structure of Li2B12H12 · 4H2O has been determined by X-ray powder diffraction and confirmed by a combination of neutron vibrational spectroscopy and first-principles calculations. The solvent-free analog of this compound (Li2B12H12) has recently attracted interest as a putative intermediate in the decomposition of LiBH4. Li2B12H12 · 4H2O appears in the initial stages of Li2B12H12 synthesis from LiBH4 and B10H14

The crystal structure of Li2B12H12 · 4H2O has been determined by X-ray powder diffraction. The crystal structure has been corroborated by a combination of neutron vibrational spectroscopy and first-principles calculations. The solvent-free analog of this compound, Li2B12H12, has recently attracted interest as a putative intermediate in the decomposition of LiBH4.Figure optionsDownload as PowerPoint slide