AZn2(BH4)5 (A = Li, Na) and NaZn(BH4)3: Structural Studies

Cerny, Radovan; Kim, Ki Chul; Penin, Nicolas; D'Anna, Vincenza; Hagemann, Hans-Rudolf; Sholl, David S.

doi:10.1021/jp105957r

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Title		AZn2(BH4)5 (A = Li, Na) and NaZn(BH4)3: Structural Studies
Authors		Cerny, Radovan Kim, Ki Chul Penin, Nicolas D'Anna, Vincenza Hagemann, Hans-Rudolf Sholl, David S.
Published in		Journal of Physical Chemistry. C. 2010, vol. 114, no. 44, p. 19127-19133
Abstract		A combination of in situ synchrotron powder diffraction, energy minimization (DFT), and Raman and infrared spectroscopy confirmed porous interpenetrated 3D-framework structures of recently discovered alkali-metal−zinc borohydrides, AZn2(BH4)5 (A = Li, Na). In the less zinc rich NaZn(BH4)3 the 3D-framework structural model has been confirmed but with a slightly modified description giving an isolated triangular anion, [Zn(BH4)3]−, rather than a 1D anionic chain, {[Zn(BH4)3]n}n−. Another polymorph of NaZn(BH4)3, isostructural to a new compound, LiZn(BH4)3, is proposed by energy minimization. Both compounds, the new NaZn(BH4)3 polymorph and LiZn(BH4)3, are, however, not observed experimentally at ambient pressure and in the temperature range of 100−400 K. The alkali-metal−zinc borohydride NaZn(BH4)3 containing the triangular anion [Zn(BH4)3]− is an equivalent of recently characterized alkali-metal−scandium borohydrides NaSc(BH4)4 and LiSc(BH4)4 based on the tetrahedral [Sc(BH4)4]− complex anion.
Identifiers		DOI: 10.1021/jp105957r
Full text		Article - Limited access to UNIGE
Structures		Faculté des sciences / Section de chimie et biochimie / Département de chimie physique
Citation (ISO format)		CERNY, Radovan et al. AZn2(BH4)5 (A = Li, Na) and NaZn(BH4)3: Structural Studies. In: Journal of Physical Chemistry. C, 2010, vol. 114, n° 44, p. 19127-19133. doi: 10.1021/jp105957r https://archive-ouverte.unige.ch/unige:14744