Li5(BH4)3NH: 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 Černý, Shin Ichi Orimo, Marcello Baricco

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


The Li5(BH4)3NH 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) Å at 77 °C. The crystal structure of Li5(BH4)3NH 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 3LiBH4:2Li2NH ball-milled and annealed sample. Solid-state nuclear 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
Pages (from-to)11069-11075
Number of pages7
JournalJournal of Physical Chemistry C
Issue number21
Publication statusPublished - 2017 Jun 1
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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