At last! The single-crystal X-ray structure of a naturally occurring sample of the ilmenite-type oxide FeCrO3

Abstract

A natural single crystal of the ferrimagnetic oxide FeCrO3, which was found in an opencast mine situated in the San Luis Potosí State in Mexico, has been characterized in order to elucidate some outstanding issues about the actual structure of this material. The single-crystal X-ray analysis unambiguously shows that transition metal cations are segregated in alternating layers normal to the threefold crystallographic axis, affording a structure isomorphous to that of ilmenite (FeTiO3), in the space group R \overline{3}. The possible occurrence of cation antisite and vacancy defects is below the limit of detection available from X-ray data. Structural and magnetic results are in agreement with the coherent slow intergrowth of magnetic phases provided by the two antiferromagnetic corundum-type parent oxides Fe2O3(hematite) and Cr2O3(eskolaite). Our results are consistent with the most recent density functional theory (DFT) studies carried out on digital FeCrO3[Sadat Nabi & Pentcheva (2011).Phys. Rev. B,83, 214424], and suggest that synthetic samples of FeCrO3might present a cation distribution different to that of the ilmenite structural type.