%0 journal article
%@ 0360-3199
%A Napolitano, E.,Dolci, F.,Campesi, R.,Pistidda, C.,Hoelzel, M.,Moretto, P.,Enzo, S.

%D 2014
%J International Journal of Hydrogen Energy
%N 2
%P 868-876 
%R doi:10.1016/j.ijhydene.2013.10.131
%T Crystal structure solution of KMg(ND)(ND2): An ordered mixed amide/imide compound
%U https://doi.org/10.1016/j.ijhydene.2013.10.131
2 
%X An ordered mixed deuterated amide/imide potassium–magnesium compound was synthesized with the intent of solving its structure using neutron diffraction technique with help of “ab-initio” methods. Obtained powder diffraction patterns were compatible with the orthorhombic P212121 space group, and lattice parameters a = 9.8896(3) Å; b = 9.3496(3) Å; c = 3.6630(1) Å, respectively.,Assuming a density of 1.91 g/cm3 the investigation has allowed to locate the four constituting elements distributed in seven different sites into Wyckoff general positions 4(a), for a total of 28 atoms in the unit cell. This is the first example of crystal structure solution of a mixed imide/amide compound appearing during the dehydrogenation process of a potassium containing amide based hydrogen storage material.