title: Molecular lattice fragment of LiI. Crystal structure and ab initio calculations of [LiI(NEt3)]4.
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.
authors.affiliation: Universität Karlsruhe, Institut für Anorganische Chemie, Engesserstr. Geb. 30.45, D-76128 Karlsruhe, Germany.
authors.forename: C
authors.initials: C
authors.lastname: Doriat
authors.forename: R
authors.initials: R
authors.lastname: Köppe
authors.forename: E
authors.initials: E
authors.lastname: Baum
authors.forename: G
authors.initials: G
authors.lastname: Stösser
authors.forename: H
authors.initials: H
authors.lastname: Köhnlein
authors.forename: H
authors.initials: H
authors.lastname: Schnöckel