On the use of Hirshfeld surfaces for estimating atomic charges in ionic species: crystal structure of the natural ilmenite (Mg0.4168Fe0.5832)TiO3.

We performed an analysis by single-crystal X-ray diffraction and scanning electron microscopy (SEM), aiming to solve and refine the structure of an ilmenite single crystal [(Fe0.5832Mg04168)TiO3] from the city of Ouvidor (Goiás, Brazil). Hirshfeld partition was used to explore the values of w(r), dnorm and curvedness that achieve complementary surfaces for neighbouring atoms in this ionic system, and the subsequent impact on the charge distribution, allowing the ionic radius and the charges of the ilmenite sample to be modelled.