Synthesis, crystal structure, and electronic structure of RbVSe<sub>2</sub>期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Synthesis, crystal structure, and electronic structure of RbVSe₂

Authors:	Bin Deng Donald E Ellis

Affiliation:	^a Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, USA ^b Department of Physics and Astronomy, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, USA ^c Shanghai Institute of Ceramics, Shanghai, 200050, P. R. China

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 D_2h²⁴-Fddd with 16 formula units in a cell of dimensions , , and at . The structure possesses infinite one-dimensional chains of edge-sharing VSe₄ tetrahedra separated from the Rb⁺ ions. These chains distort slightly to 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.

Keywords:	Rubidium vanadium diselenide Crystal structure Synthesis Electronic structure
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