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Updated: Aug 2, 2026

In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
Published on: November 10, 2014
Disorder determined by high-resolution powder diffraction: structure of pentamethylcyclopentadienyllithium
Dinnebier1, Schneider, van Smaalen S
1Lehrstuhl für Kristallographie, Universität Bayreuth, D-95440 Bayreuth, Germany. robert.dinnebier@uni-bayreuth.de
Abstract:
The crystal structure of pentamethylcyclopentadienyllithium, [Li(C(10)H(15))] (LiCp*), has been determined from a high-resolution powder pattern by modelling and the maximum entropy method (MEM). The compound crystallizes in space group R3m with lattice parameters a = b = 14.7711 (5), c = 3.82206 (6) Å and V = 722.19 (4) Å(3) (Z = 3). LiCp* forms polymeric 'multidecker' chains along the c axis. The pentamethylcyclopentadienyl anions are coplanar with each other and show threefold rotational disorder. The MEM calculations did not only confirm the structural model and the type of disorder, but also discovered additional symmetry compared with the Rietveld analysis. This is the first solid-state structure of a Lewis-base-free alkali metal Cp* compound.
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