Li-5(BH4)(3)NH: Lithium-Rich Mixed Anion Complex Hydride

Anna Wolczyk, Biswajit Paik, Toyoto Sato, Carlo Nervi, Matteo Brighi, SeyedHosein Payandeh GharibDoust, Michele Chierotti, Motoaki Matsuo, Guanqiao Li, Roberto Gobetto, Torben R. Jensen, Radovan Cerny, Shin ichi Orimo, Marcello Baricco*

*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Abstract

The Li-5(BH4)(3)NH complex hydride, obtained by ball milling LiBH4 and Li2NH in various molar ratios, has been investigated. Using X-ray powder diffraction analysis the crystalline phase has been indexed with an orthorhombic unit cell with lattice parameters a = 10.2031(3), b = 11.5005(2), and c = 7.0474(2) angstrom at 77 degrees C. The crystal structure of Lis(BH4)(3)NH has been solved in space group Pnma, and refined coupling density functional theory (DFT) and synchrotron radiation X-ray powder diffraction data have been obtained for a 3LiBH(4):2Li(2)NH ball-milled and annealed sample. Solid-state nudear magnetic resonance measurements confirmed the chemical shifts calculated by DFT from the solved structure. The DFT calculations confirmed the ionic character of this lithium-rich compound. Each Li+ cation is coordinated by three BH4- and one NH2- anion in a tetrahedral configuration. The room temperature ionic conductivity of the new orthorhombic compound is close to10(-6) S/cm at room temperature, with activation energy of 0.73 eV.

Original languageEnglish
JournalThe Journal of Physical Chemistry Part C
Volume121
Issue21
Pages (from-to)11069-11075
Number of pages7
ISSN1932-7447
DOIs
Publication statusPublished - 1 Jun 2017

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • SOLID-STATE NMR
  • HYDROGEN STORAGE
  • CRYSTAL-STRUCTURE
  • AMIDE
  • BOROHYDRIDES
  • LIBH4
  • DIFFRACTION
  • IMIDES

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