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À propos de : NMR Selection of Space Groups in Structural Analysis ofAg7PSe6        

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  • NMR Selection of Space Groups in Structural Analysis ofAg7PSe6
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  • Ag7PSe6 is an archetype of the argyrodite family. It undergoes one phase transition at453 K, and both phase structures have been recently determined by X-ray diffraction onsingle crystals. Argyrodites twin frequently when undergoing their phase transitions andsolving the structures by diffraction may become difficult or even impossible. It is shown inthis paper that solid-state NMR provides enough structural information to restrict thenumber of possible space groups to a small subset. In the case of Ag7PSe6 at roomtemperature, a restriction to three space groups is thus obtained, one of them being thespace group of the structure determined by diffraction. The method to obtain the necessaryNMR information to perform restriction of the subset of compatible space groups is explainedand evaluated on this compound.
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