Volume 67, Number 4, August 2004
|Page(s)||607 - 613|
|Section||Condensed matter: structure, mechanical and thermal properties|
|Published online||01 August 2004|
Structure and stability of possible new alanates
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
Accepted: 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.
PACS: 61.18.-j – Other methods of structure determination / 71.20.-b – Electron density of states and band structure of crystalline solids
© EDP Sciences, 2004
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