Ab initio crystal structures and relative phase stabilities for the aleksite series, PbnBi4Te4Sn+2

Yao, J.; Ciobanu, C.L.; Cook, N.J.; Ehrig, K.

doi:10.1107/S2052520623008776

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 10
STEM simulations (left) and corresponding electron diffraction (ED) patterns (right) for the relaxed structures of Pb₆Bi₄Te4S₈ (33R), Pb₈Bi₄Te₄S₁₀ (39R), hitachiite (15H) and Pb₁₂Bi₄Te₄S₁₄ (51R) shown on the $[[11{\bar 2}0]]$ zone axis. Unit-cell parameters a and c and the interlayer distance d_sub for each structure are tabulated in Table 4

. The ribbon below each STEM image is cropped from the ED patterns, showing the number of reflections and their intensity variations along the $[d_{\rm sub}^{*}]$ interval. Two modulation vectors (q and q_F) underpinning structural modulation are marked by arrows. The atom layer arrangement for each structure is marked by circles (cyan = Te, red = Bi, yellow = S and green = Pb). Layer stacks within all structures are marked by the overlays on the images. Note that simulations for hitachiite (15H) were carried out with space group P1 rather than $[P{\bar 3}m1]$ .

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 79| Part 6| December 2023| Pages 482-494

https://doi.org/10.1107/S2052520623008776

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