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The Low-Temperature Structural Behavior of Sodium 1-Carba-closo-decaborate: NaCB9H10



Hui Wu, Wan Si NMN Tang, Wei Zhou, Jacob Daniel Tarver, Vitalie Stavila, Craig Brown, Terrence J. Udovic


Two ordered phases of the novel solid superionic conductor sodium 1-carba-closo-decaborate (NaCB9H10) were identified via synchrotron x-ray powder diffraction in combination with first-principles calculations and neutron vibrational spectroscopy. A monoclinic packing of the large ellipsoidal CB9H10 anions prevails at the lowest temperatures, but a first-order transformation to a slightly modified orthorhombic packing is largely completely by 240 K. The CB9H10 anion orientational alignments and Na+ cation interstitial sitings in both phases are arranged so as to minimize the cation proximities to the uniquely more positive C-bonded H atoms of the anions. These results provide valuable structural information pertinent to understanding the relatively low-temperature, entropy-driven, order-disorder phase transition for this compound.
Journal of Solid State Chemistry


density functional theory, diffraction, ionic conductors, monocarba-closo-decaborates, neutron vibrational spectroscopy, phase transition, phonon density of states, sodium borohydrides


Wu, H. , Tang, W. , Zhou, W. , Tarver, J. , Stavila, V. , Brown, C. and Udovic, T. (2016), The Low-Temperature Structural Behavior of Sodium 1-Carba-closo-decaborate: NaCB<sub>9</sub>H<sub>10</sub>, Journal of Solid State Chemistry, [online], (Accessed April 24, 2024)
Created August 20, 2016, Updated October 12, 2021