Synthesis of Li2MgIr and LiMgIrH6: Guidance from DFT

Autor: James R. Salvador, Jan F. Herbst, Martin S. Meyer
Rok vydání: 2011
Předmět:
Zdroj: Journal of Alloys and Compounds. 509:3203-3207
ISSN: 0925-8388
DOI: 10.1016/j.jallcom.2010.10.216
Popis: Our theoretical modeling of Li2MgX systems and their hydrides with density functional theory (DFT) suggested the existence of Li2MgIr. Verifying the DFT results, we have synthesized Li2MgIr and determined its crystal structure and hydrogen sorption behavior. The phase crystallizes in the cubic P 4 ¯ 3 m space group and is isostructural to the known ternary Li2MgSi. Its reaction with hydrogen proceeds according to Li2MgIr + (7/2)H2 → LiMgIrH6 + LiH The hydride LiMgIrH6 also features P 4 ¯ 3 m symmetry; its detailed crystal structure is established via a combination of X-ray diffraction and DFT analyses. A metal → insulator transition accompanies formation of the hydride.
Databáze: OpenAIRE