Structure and stability of possible new alanatesO. M. Løvvik1 and O. Swang2
1 Center for materials science and nanotechnology, University of Oslo Gaustadalléen 21, N-0349 Oslo, Norway
2 Department of Hydrocarbon Process Chemistry, SINTEF Materials and Chemistry P.O. Box 124 Blindern, N-0314 Oslo, Norway
(Received 9 February 2004; accepted in final form 11 June 2004)
Three new stable bialkalimetallic alanates are predicted by accurate density functional calculations: , , and . Their detailed crystal structure has been determined by a systematic search through a large part of the probable space of crystal structures. They are thermodynamically stable at 0 compared to their monoalkali constituents by 9 to 49 formula units. The crystal structure of the already known alanates , , , and were also determined, and found to be in excellent agreement with experimental data where available. The two last bialkali alanates studied, and , were found to be unstable.
61.18.-j - Other methods of structure determination.
71.20.-b - Electron density of states and band structure of crystalline solids.
© EDP Sciences 2004