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Crystal structure, neutron vibrational spectroscopy, and DFT calculations of Li2B12H12 · 4H2O |
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| Authors: | Muhammed Yousufuddin Jae-Hyuk Her Wei Zhou Satish S. Jalisatgi |
| Affiliation: | a National Institute of Standards and Technology, NIST Center for Neutron Research, Gaithersburg, MD 20899, United States b Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742, United States c International Institute of Nano and Molecular Medicine, Department of Radiology, University of Missouri, Columbia, MO 65211, United States |
| Abstract: | 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 |
| Keywords: | X-ray diffraction Crystal structure Lithium borohydride Dodeca-hydrododecaborate Neutron scattering Neutron spectroscopy Vibrational spectroscopy Metal hydride Tetrahydrate |
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