Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb_nBi₄Te₄S_n+2.

ABSTRACT: Density functional theory methods are applied to crystal structures and stabilities of phases from the aleksite homologous series, Pb_nBi₄Te₄S_n+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). These seven phases correspond to nine single- or double-module structures, each comprising an odd number of atom layers, 5, 7, (5.9), 9, (7.11), 11, 13, 15 and 17, expressed by the formula: S(M_pX_p+1)·L(M_p+1

SUBMITTER: Yao J 

PROVIDER: S-EPMC10833355 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature