The structure of magnesium alanate.
Mg(AlH(4))(2) was produced as a nanocrystalline powder by metathesis of NaAlH(4) and MgCl(2). Starting with a structure estimation which was developed from an evaluation of FTIR data and comparison of structural properties of two solvent adducts, quantum chemical calculations were performed on the density functional theory (DFT) level. The calculated atomic positions were used to simulate an X-ray powder diffraction pattern, based on a trigonal unit cell. The simulated pattern was congruent to experimental data. Thus, magnesium alanate exhibits a CdI(2) layer structure, the layers being formed by Mg atoms occupying the Cd sites and AlH(4) tedrahedra occupying the sites of the iodine atoms in CdI(2).
Fichtner
Maximilian
M
Karlsruhe Research Center, Institute of Nanotechnology, POB 3640, D-76021 Karlsruhe, Germany. fichtner@int.fzk.de
Engel
Jens
J
Fuhr
Olaf
O
Glöss
Andreas
A
Rubner
Oliver
O
Ahlrichs
Reinhart
R