Crystal structure solution of KMg(ND)(ND₂): An ordered mixed amide/imide compound

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• 作者：Emilio Napolitano ; Francesco Dolci ; Renato Campesi ; Claudio Pistidda ; Markus Hoelzel ; Pietro Moretto ; Stefano Enzo
• 关键词：Hydrogen storage ; Hydrogen ; Solid state ; Crystal structure solution ; Ab-initio methods ; Powder diffraction
• 刊名：International Journal of Hydrogen Energy
• 出版年：13 January, 2014
• 年：2014
• 卷：39
• 期：2
• 页码：868-876
• 全文大小：2300 K

文摘

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 鈥渁b-initio鈥?methods. Obtained powder diffraction patterns were compatible with the orthorhombic P2₁2₁2₁ space group, and lattice parameters a聽=聽9.8896(3) 脜; b聽=聽9.3496(3) 脜; c聽=聽3.6630(1) 脜, respectively.

Assuming a density of 1.91聽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.