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

doi:10.1016/j.jssc.2016.08.024

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

Chemistry and Nanoscience

Research output: Contribution to journal › Article › peer-review

13 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 language	American English
Pages (from-to)	162-167
Number of pages	6
Journal	Journal of Solid State Chemistry
Volume	243
DOIs	https://doi.org/10.1016/j.jssc.2016.08.024
State	Published - 2016

NREL Publication Number

NREL/JA-5900-67114

Keywords

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

Access to Document

10.1016/j.jssc.2016.08.024

Cite this

@article{ee3237cb1a3049ed86797b0b752f0e38,

title = "The Low-Temperature Structural Behavior of Sodium 1-Carba-Closo-Decaborate: NaCB9H10",

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.",

keywords = "density functional theory, diffraction, ionic conductors, monocarba-closo-decaborates, sodium borohydrides, vibrational spectroscopy",

author = "Jacob Tarver and Hui Wu and Wan Tang and Wei Zhou and Vitalie Stavila and Craig Brown and Terrence Udovic",

year = "2016",

doi = "10.1016/j.jssc.2016.08.024",

language = "American English",

volume = "243",

pages = "162--167",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

}

TY - JOUR

T1 - The Low-Temperature Structural Behavior of Sodium 1-Carba-Closo-Decaborate: NaCB9H10

AU - Tarver, Jacob

AU - Wu, Hui

AU - Tang, Wan

AU - Zhou, Wei

AU - Stavila, Vitalie

AU - Brown, Craig

AU - Udovic, Terrence

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

KW - density functional theory

KW - diffraction

KW - ionic conductors

KW - monocarba-closo-decaborates

KW - sodium borohydrides

KW - vibrational spectroscopy

U2 - 10.1016/j.jssc.2016.08.024

DO - 10.1016/j.jssc.2016.08.024

M3 - Article

SN - 0022-4596

VL - 243

SP - 162

EP - 167

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

ER -

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

Abstract

NREL Publication Number

Keywords

Access to Document

Fingerprint

Cite this