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 8
Bonds length contributions to d_sub for the seven single-module phases (n = 0, 2, 4, 6, 8, 10 and 12). The Pb—S contribution is shown in blue, and others (Bi—Te, Bi—S and Te—Te) are shown in orange. The two types of bonds display contrasting trends: the contribution from Pb–S increasing from the 5- to 17-atom layer, whereas the contribution of other bonds systematically decreases.

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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