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
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.