TY - JOUR
T1 - Li5(BH4)3NH
T2 - Lithium-Rich Mixed Anion Complex Hydride
AU - Wolczyk, Anna
AU - Paik, Biswajit
AU - Sato, Toyoto
AU - Nervi, Carlo
AU - Brighi, Matteo
AU - Gharibdoust, Seyedhosein Payandeh
AU - Chierotti, Michele
AU - Matsuo, Motoaki
AU - Li, Guanqiao
AU - Gobetto, Roberto
AU - Jensen, Torben R.
AU - Černý, Radovan
AU - Orimo, Shin Ichi
AU - Baricco, Marcello
N1 - Funding Information:
European Marie Curie Actions under ECOSTORE grant agreement no. 607040 is acknowledged for supporting this work. The work has been funded by the Japan Society for the Promotion of Science (JSPS) KAKENHI Grant Numbers 25220911, 26820311, and 16K06766 and Grant-in-Aid for Research Fellow of JSPS No. 10604. R.C. acknowledges the support of the Swiss National Science Foundation. Technical assistances from Ms. N. Warifune is also greatly acknowledged. We acknowledge the Diamond Light Source, the Swiss- Norwegian Beamlines of ESRF, and the Materials Science beamline of the SLS for the allocation of beamtime and excellent support with the data collection.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/6/1
Y1 - 2017/6/1
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcc.7b00821
DO - 10.1021/acs.jpcc.7b00821
M3 - Article
AN - SCOPUS:85020860105
SN - 1932-7447
VL - 121
SP - 11069
EP - 11075
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 21
ER -