Synthesis, crystal structure, and electronic structure of RbVSe2

Bin Deng, Fu Qiang Huang, Donald E. Ellis, James A. Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

RbVSe2 has been synthesized at 773 K through the reaction of V and Se with a Rb2Se3 reactive flux. The compound crystallizes in the orthorhombic space group D2h24-Fddd with 16 formula units in a cell of dimensions a=5.6724(9)Å, b=13.648(2)Å, and c=24.181(4)Å at T=153K. The structure possesses infinite one-dimensional ∞1[VSe2-] chains of edge-sharing VSe4 tetrahedra separated from the Rb+ ions. These ∞1[VSe2-] chains distort slightly to ∞1[V(1)V(2)Se42-] chains. The V-V distance within these chains is 2.8362(4) Å. First-principles total energy calculations indicate that a non-magnetic configuration for the V3+ cations is the most stable.

Original languageEnglish (US)
Pages (from-to)3251-3255
Number of pages5
JournalJournal of Solid State Chemistry
Volume178
Issue number11
DOIs
StatePublished - Nov 1 2005

Keywords

  • Crystal structure
  • Electronic structure
  • Rubidium vanadium diselenide
  • Synthesis

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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