Abstract
The oxidation state (OS) holds significant importance in the field of chemistry and serves as a crucial parameter for tracking electrons. Lanthanide (Ln) elements predominately exhibit a +III oxidation state, with a few elements such as Ce, Pr, Nd, Tb, and Dy able to achieve a +IV oxidation state. Over the past century, numerous attempts to synthesize Pr(V) have been made without success until recent reports on Pr(V) oxides and nitride-oxide in the gas phase expanded our understanding of Ln elements. However, the formation of Pr(V) in the condensed phase remains an open question. In this work, based on advanced quantum chemical investigations, we predict that formation of the solid-state CsPrVF6 from Pr(III) and Pr(IV) complexes is exothermic, indicating that CsPrVF6 is stable. The crystal structure comprises [PrF6]- octahedral clusters occupying the interstitial spaces of Cs cations. Electronic structure analysis reveals that the CsPrF6 crystal has a closed-shell structure and that Pr reaches its highest oxidation state of +V. The results indicate that the existence of Pr(V) in solid-state Ln fluorides is not impossible, which enriches our understanding of high-valence Ln compounds.
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