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

Published

Author(s)

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

Abstract

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.
Citation
Journal of Solid State Chemistry
Volume
243

Keywords

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

Citation

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], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=921355 (Accessed April 24, 2024)
Created August 20, 2016, Updated October 12, 2021