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Figure 5
Comparison of the [B_1'] layers of (a) the condensed supercell and (b) the structure refined against Bragg diffraction (oxide ions have been omitted and 24d cation sites are shown in semitransparent grey). The red markers in the [B_1'] layer of the refined structure indicate the refined positions of the new metal ion site near the 24d site. The red markers in the [B_1'] layer of the condensed supercell indicate positions of additional electron density contributed by the cations of the braunite intergrowths. (c) Illustrates how the [B_1'] layer of the condensed supercell is obtained by averaging contributions from the bixbyite host crystal and the braunite intergrowths. In the [B_1'] layer in (c), red + symbols indicate cations that are displaced out of the z = 0.25 plane, and – symbols indicate cations displaced to lower z values. In the Bi layers in (c), black arrowheads mark examples of cations which contribute to the electron density residuals marked by black arrowheads in the [B_1'] layer of the condensed supercell in (a).

IUCrJ
Volume 9| Part 4| July 2022| Pages 523-532
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522006315