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The electron-density distribution in monoclinic Fe 2 (SO 4 ) 3  at room temperature has been determined from precise single-crystal X-ray data. In order to study and reduce parameter bias, arising from bonding effects, separate least-squares refinements were performed on the high-order data ( R  = 0.039) and the entire data set ( R  = 0.027). Also a refinement based on a point charge model for the representation of positive residual charge accumulations was carried out ( R  = 0.019). Difference density maps ( X  –  X  HO ), based on the atomic parameters from the high-order refinement, were calculated in all interesting sections with special attention to the charge distribution within the [SO 4 ] 2−  anions and around the Fe cations. Positive residual maxima of different heights, deviating in shape considerably from the rotational cylindrical symmetry of  σ -bond charge accumulations, were observed on the S – O bond lines of the [SO 4 ] 2−  anions, revealing strong polarization effects from the Fe cations. No residual electron density was observed on the Fe – O bond lines of the FeO 6  octahedra, indicating that these bonds are primarily of ionic type. On the other hand significant density peaks were observed around the Fe cations in directions bisecting the Fe – O bond lines and at distances of about 0.4 – 0.5 Å from the atomic centers, revealing a deviation from the spherical distribution of the 3 d electrons of the Fe ions.

X-ray determination of the electron density distribution in monoclinic Fe 2 (SO 4 ) 3