Related Experiment Video
Updated: Aug 16, 2026

In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
Published on: November 10, 2014
Molecular lattice fragment of LiI. Crystal structure and ab initio calculations of [LiI(NEt3)]4
1Universität Karlsruhe, Institut für Anorganische Chemie, Engesserstr. Geb. 30.45, D-76128 Karlsruhe, Germany.
Abstract:
Numerous crystal structures of donor-stabilized LiX species are known, but only two of them show a heterocubane arrangement [LiX(Do)]4 (X = Cl, Br; Do = donor) in the solid state. Herein we report the X-ray crystal structure of [LiI(NEt3)]4 (1), obtained by the reaction of LiN(SiMe3)2 with either GaI or All in the presence of NEt3. The structural backbone of 1 is a [LiI]4 heterocubane core, which is compared to [LiX]4 (X = Cl, Br) as well as to [Li(CH3)]4. The energetics of the formation of 1 and its stability with respect to solid LiI is rationalized and additionally supported by DFT (density functional theory) calculations.
More Related Videos
Related Concept Videos
Trends in Lattice Energy: Ion Size and Charge
Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Lattice Centering and Coordination Number
Types of Unit Cells
Imagine taking a large number of identical...
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Unit Cells
Lattice Energies of Ionic Crystals

