Structural and electronic properties of the metal cluster‐based compounds including high concentration of solvent molecules

Recrystallization of Cs2[Mo6X14] (X=Cl, Br) was examined using typical organic solvents, i. e., methanol (CH3OH), acetone (CH3COCH3) and dichloromethane (CH2Cl2) in order to modify crystal structures optoelectronic properties by promoting purity or inducing insertion guest molecules. To this context, we performed recrystallization solvent liquid exposure vapor those solvents. Subsequent single X-ray diffraction analyses revealed that three new types compounds which contain high concentration molecules were obtained. Indeed, the newly found are Cs2[Mo6Cl14] ⋅ 3CH3OH 6CH3COCH3 belonging triclinic space group, 4CH2Cl2 tetragonal P4/mnc group. Although breaking centrosymmetry molecule is interesting terms properties, all belong centrosymmetric groups. As DFT calculations for show molecules, such as CH3OH, do not affect atomic arrangements electronic features [Mo6X14]2− cluster based unit, they incorporated with lattice while keeping electrostatic interaction between Cs+ ions regardless very