Magnetism and magnetic structure determination of a selected (Mn,Co)23B6-compound

The vast compositional space in cubic Cr23C6-type compounds (space group Fm (3) over barm) opens up possibilities to tune properties by performing substitutions. In this study, the magnetic properties have been explored in a selected (Mn,Co)(23)B-6-compound by the means of synchrotron X-ray diffraction, neutron powder diffraction, magnetometry and electronic structure calculations. Refinements of a structural model based on combined X-ray and neutron diffraction data revealed mixed metal occupancies at all metal positions. However, two sites were richer in Co and the other two showed an abundance of Mn. The magnetic characteristics showed a ferrimagnetic structure below 550 K, with the magnetic moments aligned along the crystallographic c-direction and the magnetic moments on corner atoms having an opposite direction compared to the rest, within the magnetic space group I4 mm ' m '. The total magnetic moments extracted from magnetometry and neutron diffraction data gave similar values at 6 K, 20.1 and 18.2 mu(B)/f.u., respectively. Results from electronic structure calculations are in reasonable agreement with the experimental findings. (c) 2022 The Author(s). Published by Elsevier B.V. CC_BY_4.0

Automated summary

The magnetic properties of the (Mn,Co)(23)B-6 compound were investigated using synchrotron X-ray diffraction, neutron powder diffraction, magnetometry, and electronic structure calculations. The study revealed mixed metal occupancies in the compound and a ferrimagnetic structure.