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![[Figure 6]](oc5030fig6mag.jpg)
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Figure 6
(a) The perovskite-like structure of LaMnO3 as obtained from ICSD structure 50334. (b) The orbital ordering at room temperature in LaMnO3. Reprinted with permission from Khomskii & Streltsov (2021  ), copyright (2021) American Chemical Society. (c) and (d) Polar plots with each point representing the calculated ϕ and ρ0 values for each MnO6 octahedron in a 10 × 10 × 8 supercell of LaMnO3 at room temperature, as obtained from reverse Monte Carlo analysis of neutron PDF data collected by Thygesen et al. (2017). In panel (c), orthogonal axes were used (i.e. angular distortion was included in the calculation, using the method described in this manuscript), whereas in panel (d) the Mn—O bond directions were taken as the axes, regardless of orthogonality. (e) The Mn3+ octahedron which exhibits a mixed Q2–Q3-type distortion due to the first-order JT effect, manifesting as three different bond lengths, labelled in ascending order of length as s (orange), m (grey) and l (green). (f) A histogram of the smallest to largest Mn—O bond lengths within each octahedron in the 10 × 10 × 8 supercell, with the blue vertical lines indicating the bond lengths in the average structure. |
![[Figure 6]](oc5030fig6.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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