 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 5]](sn5063fig5mag.jpg)
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Figure 5
The occupation modulation functions and corresponding displacive modulations of Sm and K in the A position of KSm(MoO4)2 for (a) the wave occupation function, (b) the crenel-I, (c) the crenel-II and (d) the combined models. For the four occupation functions, the x1–x4, x2–x4 and x3–x4 sections are presented for residual electron density maps. Full, dashed and dotted black lines show positive, zero and negative values of the electron density, respectively. The step between the lines is 0.1 e Å−3. The central lines correspond to calculated displacive modulation functions; the colours of the lines indicate ranges of K and Sm with respect to the occupation function. The dashed ranges of the colour lines in (a) indicate the ranges with low concentration (< 10%) of K and Sm. On the other maps, the colours indicate the range with more than 94% occupation of the corresponding atom. |
![[Figure 5]](sn5063fig5.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
