Single crystals of Rb4C60: Synthesis and structure determination

Stefan Hoffmann, Deepa Kasinathan, Thomas F. Fässler

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Single crystals of Rb4C60 were obtained at 973 K in a closed niobium ampule, and the structure was determined by X-ray diffraction (|4|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 rotationalfy 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.

Original languageEnglish
Pages (from-to)2577-2579
Number of pages3
JournalInorganic Chemistry
Volume49
Issue number6
DOIs
StatePublished - 15 Mar 2010

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