Browsing by Author "Ghosh, Kowsik"
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Item Yet Another Case of Lithium Metal Atoms and Germanium Atoms Sharing Chemistry in the Solid State: Synthesis and Structural Characterization of Ba2LiGe3(Chemistry - A European Journal, 2023-12-06) Ghosh, Kowsik; Bobev, SvilenSeveral Ba−Li−Ge ternary phases are known and structurally characterized, including the title compound Ba2LiGe3. Its structure is reported to contain [Ge6]10− anions that exhibit delocalized bonding with a Hückel-like aromatic character. The Ge atoms are in the same plane with the Li atoms, and if both types of atoms are considered as covalently bonded, [LiGe3]4− honeycomb-like layers will result. The latter are separated by slabs of Ba2+ cations. However, based on the systematic work detailed herein, it is necessary to re-evaluate the phase as Ba2Li1−xGe3+x (x<0.05). Although small, the homogeneity range is clearly demonstrated in the gradual change of the unit cell for four independent samples. Subsequent characterization by single-crystal X-ray diffraction methods shows that the Ba2Li1−xGe3+x structure, responds to the varied number of valence electrons and the changes are most pronounced for the refined lengths of the Li−Ge and Ge−Ge bonds. Indirectly, the changes in the Ge−Li/Ge distances within layers affect the stacking too, and these changes can be correlated to the variation of the c-cell parameter. Chemical bonding analysis based on TB-LMTO-ASA level calculations affirms the notion for covalent character of the Ge−Ge bonds; the Ba−Ge and Li−Ge interactions also show some degree of covalency. Graphical Abstract available at: https://doi.org/10.1002/chem.202302385 The structure of Ba2Li1−xGe3+x, emphasizing the honeycomb-like [Li1−xGe3+x] layers with Li and Ge atoms (denoted in blue and gold) in a partially disordered state.