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. 2017 Oct 2;7:12519. doi: 10.1038/s41598-017-12801-w

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Simulated electron diffraction patterns. (a) hk0 reciprocal-space plane. (b) hk0.5 reciprocal-space plane. (c), (d) Enlarged images of the regions depicted by white squares in the experimental hk0 pattern (Fig. 3b) compared with the corresponding calculated region (e), (f). (g) Enlarged image of the region depicted by the white square in the experimental hk0.5 pattern (Fig. 3c) compared with the corresponding calculated region (h). The diffraction patterns were calculated using the kinematical approximation from a 50 × 50 × 50 supercell with an antiphase/in-phase ratio of 30/70 and in-phase tilted domains of 10 × 10 × 2 unit cells large. A small degree of Na/Bi CSRO together with Na/Bi correlated displacements along <001>_pc and <111>_pc directions were also considered. The simulated electron diffraction patterns were obtained by averaging the results from 20 different simulations, in order to reduce the anisotropic contribution to the diffraction intensities.