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

8th Dec 2023 21:08 UTCUwe Kolitsch Manager

Yao, J., Ciobanu, C. L., Cook, N. J. & Ehrig, K. (2023). Ab initio crystal structures and relative phase stabilities for the aleksite series, PbnBi4Te4Sn+2. Acta Crystallographica B79, 482-494.

https://doi.org/10.1107/S2052520623008776

(Open access)

Density functional theory methods are applied to crystal structures and stabilities of phases from the aleksite homologous series, PbnBi4Te4Sn+2 (n = homologue number). The seven phases investigated correspond to n = 0 (tetradymite), 2 (aleksite-21R and -42R), 4 (saddlebackite-9H and -18H), 6 (unnamed Pb6Bi4Te4S8), 8 (unnamed Pb8Bi4Te4S10), 10 (hitachiite) and 12 (unnamed Pb12Bi4Te4S14).  
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