The Structure of Monoclinic Na2B10H10: A Combined Diffraction, Spectroscopy, and Theoretical Approach

Published

May 14, 2015

Author(s)

Hui Wu, Wan Si NMN Tang, Wei Zhou, Vitalie Stavila, John J. Rush, Terrence J. Udovic

Abstract

Neutron power diffraction measurements of Na₂¹¹B₁₀D₁₀, buttressed by comparative measurements and calculations of vibrational dynamics, have led to an improved, Rietveld-refined, structural model for its low-temperature monoclinic phase. The detailed atomic arrangements and phases for this compound are important for an understanding of its potential roles for fast-ion-battery and hydrogen-storage applications. A comparison of the calculated phonon densities of states (PDOSs) based on density functional theory for both the previously published structure and our new modified structure show that the PDOS of the latter is in noticeably better agreement with that experimentally observed by neutron vibrational spectroscopy. Moreover, this improved structure is predicted to have a higher stability and exhibits more reasonable separations between all neighboring sodium cations and decahydro-closo-decaborate anions. These results demonstrate the effectiveness of combining first-principles computational methods and neutron-based structural and spectroscopic techniques for determining crystal structures for such complex hydrogenous materials.

Citation

CrystEngComm

Volume

17

Issue

18

Pub Type

Journals

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Keywords

decahydro-closo-decaborates, density functional theory, hydrogen storage, ionic conduction, neutron diffraction, neutron vibrational spectroscopy, sodium borohydrides, x-ray diffraction

Citation

Wu, H. , Tang, W. , Zhou, W. , Stavila, V. , Rush, J. and Udovic, T. (2015), The Structure of Monoclinic Na₂B₁₀H₁₀: A Combined Diffraction, Spectroscopy, and Theoretical Approach, CrystEngComm, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=918185 (Accessed December 6, 2024)