The structure and stability of charge-coupled lanthanide-substituted Ca(PO)F as a potential fluoride-bearing nuclear waste form for the back-end fuel cycle of Gen-IV molten salt reactor have been studied in detail. Here, calcium fluorapatite (CaFAp) as a model structure was taken for incorporation of trivalent lanthanides (Lns, La-Lu except Pm) in a charge-coupled fashion, i.e.
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