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Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
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![[Figure 1]](/a/issues/2025/04/00/ae5158/ae5158fig1mag.jpg)
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| Figure 1 Experimentally obtained crystal structures of (a, b) Ag8SnSe6 (Takahashi et al., 2024  ), (c) Na2In2Sn4 (Yamada et al., 2023) and (d) BaCu1.14Cu0.86P2 (Sarkar et al., 2024b). The 300 K experimentally obtained anisotropic ADPs for Ag1 and Ag3 are shown in
(a), while the 300 K computationally derived ADPs for all Ag are given in (b). (a, b) Gray, dark purple and green circles represent Ag, Sn and Se sites, respectively.
(c) Yellow and purple circles represent Na and In/Sn sites, respectively. (d) Green, blue and light purple circles represent the main Ba, Cu/In and P sites, respectively.
The small brown circles above and below large green circles are the Ba11 sites of
Sarkar et al. (2024b). This reference claims that the Ba site is triple-split where most of the Ba occupies
the main Ba1 site (green circles) but about 18% enters Ba11 sites at 175 K. |
![[Figure 1]](https://journals.iucr.org/10.1107/S2053273325004620/ae5158fig1.jpg)
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FOUNDATIONS ADVANCES |
ISSN: 2053-2733
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