Single crystal and magnetic Mössbauer studies on [(C6H5)4P][(C6H5CH2)–(CH3)3N][Cl2FeS2MoS2]

A single crystal of [(C6H5)4P][(C6H5CH2)–(CH3)3N][Cl2FeS2MoS2] has been investigated by Mossbauer spectroscopy with various orientations of the crystal with respect to the γ beam. From this investigation we derive that the main component of the electric field gradient tensor Vzz is positive and oriented perpendicular to the Fe–Mo direction. This result was confirmed by additional single crystal measurements applying an external magnetic field, and by magnetically perturbed spectra of polycrystalline samples. The determination of the orientation of the electric field gradient tensor with respect to the molecular axes is a prerequisite for a decisive check of molecular orbital calculations on this type of binuclear bio‐inorganic systems. (See also the preceding paper in this journal.)