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Hypothetical AlF3 crystal structures
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DOI：10.1016/j.jssc.2006.06.010.png)
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Applying a structure prediction computer programme (GRINSP = Geometrically Restrained INorganic Structure Prediction), the occurrence of 6-connected 3D networks was investigated, through AlF6 octahedra exclusive corner sharing. The five known AlF3 varieties were reproduced (alpha-, beta-, eta-, K- and tau-AlF3) and seven hypothetical models were predicted. Among these still to be synthesized AlF3 phases, one can recognize two known structure types (TICa2Ta5O15, Ba4CoTa10O30) and some easy to imagine intergrowths; however, a few others are completely unexpected, though simple. A comparison of the ab initio total energies of all the structures is provided, leading to the conclusion that the virtual models could well be viable. (c) 2006 Elsevier Inc. All rights reserved.
Keyword:
crystal structure prediction
inorganic
AB(3) compounds
corner-sharing octahedra
aluminium fluorides
Monte Carlo simulation
computer modelling
ab initio energy calculations
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3.5
论文数:
1.6W
被引数:
3.0W
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