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 BSTRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Bond types and bond lengths for the relaxed structures of phases where n = 0, 2 and 4 within the asymmetric unit cell plotted on the $[[11{\bar 2}0]]$ zone axis. Trigonal PbS from the literature is also illustrated for comparison. Red = Bi, blue = Te, yellow = S, green = Pb. Projections of bonds along the c axis are labelled underneath, they represent the bond length contributions to d_sub shown in Fig. 8

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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