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Figure 1
(a) The spherical nanoparticle structure used for the Monte Carlo and Debye scattering equation simulations (visualized with MayaVi; Ramachandran & Varoquaux, 2011BB57). Oxygen atoms have been omitted for better visibility of the iron atoms. The structure contains an APB through the particle centre (black dashed line). Pale-green dots correspond to iron atoms on tetrahedrally coordinated A sites. Red dots are the B-site iron atoms that are octahedrally coordinated by oxygen atoms [black dots in panel (b)]. Vacancies are placed randomly on B sites. (b) The [Fd{\overline 3}m] unit cell of the γ-Fe2O3 structure [generated with Vesta (Momma & Izumi, 2011BB49)]. The grey plane indicates the shifting plane of the 1/4a[110] APB. The outlines of two unit cells are also shown in black. The blue line highlights a B-site chain perpendicular to the APB, where the translation results in a change of bond angles from 90° to 180° across the boundary and subsequent antiparallel alignment of the atomic spins (drawn below in top view).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 6| December 2021| Pages 1719-1729
https://doi.org/10.1107/S1600576721010128
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