Two new uranyl fluoride complexes with UVIO-alkali (Na, Cs) interactions: Experimental and theoretical studies

Fei Chen, Congzhi Wang, Weiqun Shi, Miao Zhang, Caiming Liu, Yuliang Zhao, Zhifang Chai

Research output: Contribution to journalArticle

7 Scopus citations


Two new layered 3D uranyl fluoride complexes: Na3(UO 2)2F3(OH)4(H2O) 2 (1) and Cs(UO2)2F5 (2) have been prepared using the hydrothermal method and characterized via single crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space group C2/c [a = 15.125(3) Å, b = 6.941(1) Å, c = 11.257(2) Å, and β = 94.76(3)°] and compound 2 in the orthorhombic space group Cmcm [a = 12.149(2) Å, b = 11.862(2) Å, c = 12.366(2) Å], respectively. Both of them possess extended 3D structures. Furthermore, UVIO- alkalis (Na, Cs) interactions were observed in two compounds, which is relatively rare in U(vi) complexes. By introducing alkali ions, the layered structures can be further assembled into three-dimensional ones. Density functional theory (DFT) studies confirmed that the interactions between the alkalis and the oxygens of uranyl mainly ionic with small proportion of covalency, which results in the formation of these uranyl fluoride complexes with 3D structures.

Original languageEnglish (US)
Pages (from-to)8041-8048
Number of pages8
Issue number39
StatePublished - Oct 21 2013

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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