Now on-line in Angew. Chemie: Solvate-Induced Metallization: Flat [Bi1-] Zigzag Chains (open access)


Solvate-Induced Metallization: Flat [Bi1-] Zigzag Chains in Metallic KBi · NH3 versus [Bi1-] Helices in Semiconducting KBi
K. Mayer, J. V. Dums, C. B. Benda, W. Klein, T. F. Fässler
Angew. Chem. Int. Ed. 2020

https://doi.org/10.1002/anie.201915735

Polymeric  in KBi · NH3 displays planar zigzag chains with two-connected Bi atoms and metallic property, whereas known KBi that contains helical chains of Bi atoms is semiconducting. The isomerization of the Bi atom chain is induced by additional solvate molecules. In the novel layered solvate structure uncharged  layers are separated by intercalated NH3 molecules. Computational studies on a PBE0/TZVP and PBE/TZVP level of theory support this view, as they unfold an anisotropic metallic behavior along the Bi chain.