Synthesis, crystal structure, and electronic structure of RbVSe2

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.

Graphical abstractUnit cell of RbVSe2 viewed down [100].Figure optionsDownload full-size imageDownload as PowerPoint slide