The Low-Temperature Structural Behavior of Sodium 1-Carba-Closo-Decaborate: NaCB9H10

Jacob Tarver, Hui Wu, Wan Tang, Wei Zhou, Vitalie Stavila, Craig Brown, Terrence Udovic

Research output: Contribution to journalArticlepeer-review

12 Scopus Citations

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 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.
Original languageAmerican English
Pages (from-to)162-167
Number of pages6
JournalJournal of Solid State Chemistry
Volume243
DOIs
StatePublished - 2016

NREL Publication Number

  • NREL/JA-5900-67114

Keywords

  • density functional theory
  • diffraction
  • ionic conductors
  • monocarba-closo-decaborates
  • sodium borohydrides
  • vibrational spectroscopy

Fingerprint

Dive into the research topics of 'The Low-Temperature Structural Behavior of Sodium 1-Carba-Closo-Decaborate: NaCB9H10'. Together they form a unique fingerprint.

Cite this