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Indications from a molecular dynamics simulation of a 2.2 molal LiI solution of the existence of a second hydration shell of Li +  have been checked by an x-ray investigation of the same solution. The scattering data are analysed via partial structure functions and radial distribution functions which have been obtained from a model fitted to the total structure function. Experiment and simulation agree on first neighbor ion-water distances. An octahedral arrangement of six water molecules in the first hydration shell of Li +  and additional twelve water molecules in the second shell have been verified by the experiment.

The Second Hydration Shell of Li + in Aqueous LiI from X-Ray and MD Studies