期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 514, 期 -, 页码 71-75出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2011.10.085
关键词
B12H122-; Density functional theory; Dodecahydro-closo-dodecaborate; Neutron powder diffraction; Phonon density of states; X-ray powder diffraction
资金
- DOE [DE-AI-01-05EE11104, DE-EE0002978, DE-AC04-94AL85000]
The structures of the anhydrous alkaline-earth-metal dodecahydro-closo-dodecaborates, SrB12H12 and BaB12H12, were determined by X-ray and neutron powder diffraction methods corroborated by a combination of neutron vibrational spectroscopic data and density-functional-theory-based phonon calculations. Both compounds possess the same novel trigonal structure with P31c space group symmetry, which appears to represent the most stable arrangement of alkaline-earth cations and dodecahydro-closo-dodecaborate anions for cations above a certain size. Published by Elsevier B.V.
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