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

Publication: Research - peer-reviewJournal article

DOI

  • Anna Wolczyk
    Anna WolczykTohoku UniversityUniversity of Turin
  • Biswajit Paik
    Biswajit PaikTohoku University
  • Toyoto Sato
    Toyoto SatoTohoku University
  • Carlo Nervi
    Carlo NerviUniversity of Turin
  • Matteo Brighi
    Matteo BrighiUniversite de Geneve
  • SeyedHosein Payandeh GharibDoust
  • Michele Chierotti
    Michele ChierottiUniversity of Turin
  • Motoaki Matsuo
    Motoaki MatsuoTohoku University
  • Guanqiao Li
    Guanqiao LiTohoku University
  • Roberto Gobetto
    Roberto GobettoUniversity of Turin
  • Torben R. Jensen
  • Radovan Cerny
    Radovan CernyUniversité de Genève
  • Shin ichi Orimo
    Shin ichi OrimoTohoku University
  • Marcello Baricco
    Marcello BariccoUniversity of Turin

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: Nanomaterials, Interfaces and Hard Matter
Volume121
Issue number21
Pages (from-to)11069-11075
Number of pages7
ISSN1932-7447
DOIs
StatePublished - 1 Jun 2017

    Keywords

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

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