Single Crystals of Rb4C60: Synthesis and Structure Determination
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- 作者：Stefan Hoffmann ; Deepa Kasinathan ; Thomas F. Fssler
- 刊名：Inorganic Chemistry
- 出版年：2010
- 出版时间：March 15, 2010
- 年：2010
- 卷：49
- 期：6
- 页码：2577-2579
- 全文大小：729K
- 年卷期：v.49,no.6(March 15, 2010)
- ISSN：1520-510X
文摘
Single crystals of Rb4C60 were obtained at 973 K in a closed niobium ampule, and the structure was determined by X-ray diffraction (I4/mmm, Z = 2, a = b = 11.9783(17) Å, c = 11.035(2) Å, and V = 1583.3(4) Å3). The refinement was successful without any bond distance restraint and resulted in average C−C bond lengths of d(6:6) = 1.383(5) Å and d(5:6) = 1.453(5) Å. C604− is rotationally disordered and has the shape of a distorted truncated icosahedron (D2h). Using the new structural data, density functional theory calculations obtain a metallic ground state.