Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 21, Pages 11069-11075Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b00821
Keywords
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Funding
- European Marie Curie Actions under ECOSTORE grant [607040]
- Japan Society for the Promotion of Science (JSPS) KAKENHI Grant [25220911, 26820311, 16K06766]
- Swiss National Science Foundation
- [10604]
- Grants-in-Aid for Scientific Research [17K14830] Funding Source: KAKEN
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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.
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