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 12
Model of the relation between γ and d_sub for the aleksite series (red circles, solid blue line, this study) compared with the tetradymite series (green circles, solid black line) from Yao et al.

(in the press). The linear curve for the aleksite series is fitted from the γ and d_sub values of the seven single-module phases. This allows extrapolation to theoretical phases (purple circles) the end of the series near PbS. Phases with the same γ values from the two series are highlighted by dashed lines.

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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