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Acta Crystallogr C Struct Chem
; 78(Pt 11): 621-628, 2022 Nov 01.
Article
in English
| MEDLINE
| ID: mdl-36331887
ABSTRACT
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.