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 image, image, and image at image. The structure possesses infinite one-dimensional image chains of edge-sharing VSe4 tetrahedra separated from the Rb+ ions. These image chains distort slightly to image 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.