The synthesis and characterization of four new uranium(IV) chlorophosphates: UCl4(POCl3), [U2Cl9][PCl4], UCl3(PO2Cl2), and U2Cl8(POCl3)

Matthew D. Ward, Ian Y. Chan, Sébastien Lebègue, James A Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

The new uranium(IV) chlorophosphate compounds UCl4(POCl3) and [U2Cl9][PCl4] have been synthesized by the solid-state reactions of U, P2O5, and PCl5 at 648 K; the compounds UCl3(PO2Cl2) and U2Cl8(POCl3) have been synthesized at 648 K with the same reactants plus added S. Their structures are, respectively, chainlike, a simple salt, three-dimensional, and sheetlike. From abinitio calculations, U2Cl8(POCl3) and UCl3(PO2Cl2) are found to be ferromagnetic, whereas UCl4(POCl3) is found to be antiferromagnetic. U2Cl8(POCl3) is a strong metal, whereas UCl3(PO2Cl2) is a weaker metal. In contrast, UCl4(POCl3) has a finite band gap, with a value of 0.35 eV.

Original languageEnglish (US)
Pages (from-to)9969-9975
Number of pages7
JournalInorganic Chemistry
Volume53
Issue number18
DOIs
Publication statusPublished - Sep 15 2014

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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