The low-temperature structural behavior of sodium 1-carba-closo-decaborate: NaCB9H10
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 complete 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.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Fuel Cell Technologies Office
- DOE Contract Number:
- AC36-08GO28308
- OSTI ID:
- 1325510
- Report Number(s):
- NREL/JA-5900-67114
- Journal Information:
- Journal of Solid State Chemistry, Vol. 243; ISSN 0022-4596
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
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