A method, based upon `bond-strength' calculations, for finding probable lithium sites in crystal structures

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Abstract
A method for finding probable Li positions in a given oxygen matrix in crystals is described. It is formally based upon bond strength-bond length discussions. The sums of bond strengths for simulated Li atoms are calculated and printed in three-dimensional maps. The method is tested on nine structures containing Li atoms. In five of these the Li sites are known from neutron diffraction studies, in two from X-ray powder diffraction data sets, and in the other two from X-ray single-crystal investigations. The calculated Li coordinates in all the tests are in fair agreement with the experimentally observed positions. The method is therefore likely to provide an auxiliary tool for determining Li sites in X-ray crystal structure studies.

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