Abstract
The electron-density distribution in a crystal of FeTiO3 has been investigated by means of the single crystal X-ray diffraction method. A small amount of partial disorder was observed in the cation arrangement of the examined crystal. The crystal has the cell dimensions a=5.08854(7), c=14.0924(3) Å, with the space group R-3, Z=6, Dx=4.789 g cm−3, and μ(Mok α)=103.40 cm−1. Residual electron densities observed around the Fe2+ ion after refinement based on the spherical atom model are qualitatively explained with a configuration of 3d electrons near the high-spin state. Population analysis with the assumption of the 3(C3) crystal field yielded the electron populations of 1.31, 2.33, and 2.36 for the a, e(t2g) and e(eg) orbitals, respectively. The subsequent refinement with anharmonic thermal parameters for cations markedly reduced the residual densities around Fe2+ ion.
