Inorganics, Volume 10, Issue 12
2022 December - 49 articles
Cover Story: In nature, Zr minerals are always accompanied by their less abundant geochemical twin element Hf. The otherwise reoccurring ratio of about 37:1 Zr:Hf shows a striking deviance within certain fluoride-rich ores, which show an about 20 times enriched Hf content. This accumulation is presumably driven by the higher affinity of Hf toward fluoride. Our calculations on bulk Zr/HfO2 and Zr/HfF4 confirm this trend. While all studied oxo/fluoro and oxo-fluoro crystals show higher cohesive energies for the respective Hf species, the difference to Zr is indeed most pronounced for fluorides. This suggests that the phenomenon of fluoride-driven Hf enrichment can be related to the electronic properties of the systems. View this paper - Issues are regarded as officially published after their release is announced to the table of contents alert mailing list .
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