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 4
Crystal structure models (ball and stick on left, atom filling on right) for the relaxed structures of phases where n = 0, 2 and 4 on $[[11{\bar 2}0]]$ zone axis. Trigonal PbS from literature is also shown. Layer stacks and their corresponding widths are labelled on the top of each. Atom arrangements (red = Bi, blue = Te, yellow = S and green = Pb) depicting the structure are plotted along the (hkil) planes, i = −(h+k). A crystallographic information file (CIF) is provided in the supporting information.

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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