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Off-centering phenomenon manifests as locally distorted configurations with broken symmetry in a crystal structure due to displacement of constituent atoms from their ideal coordination centers within the lattice. Defying the anticipated formation of anionic solid solutions of Mg3(Sb1−2xBixGex)2, herein we report Mg3(Sb, Bi)2 based monoclinic structure formation (Space Group - C2/m, 12) with off centering of dominant trigonal α-Mg3(Sb, Bi)2 phase and segregation of nanophase Mg3Ge upon equiatomic (Bi, Ge) alloying. A discordant nature of Ge is unveiled within the layered α-Mg3(Sb, Bi)2 structure and assessed employing (3+1) dimensional superspace to reveal an off-centering (dz) along the z direction for all the constituent atoms in the range of 0 – 0.2 Å at 300 K. The (Bi, Ge) alloying results in favourably tuning of the p-type conduction for attaining higher power factors by band engineering and synergistic reduction of lattice thermal conductivity. The stable monoclinic polymorph co-existing in an anionic solid solution of Mg3(Sb, Bi)2 provides a renewed basis for understanding the crystal structure and its transformation as CaAl2Si2-type Zintl compounds.

Rights:

• Creative Commons BY-NC Attribution-NonCommercial 4.0 International
  

Keyword: thermoelectric

Date published: 2024-11-18

Publisher: Royal Society of Chemistry (RSC)

Journal:

• Journal of Materials Chemistry A (ISSN: 20507488) vol. 12 issue. 47

Funding:

• JST-Mirai Program JPMJMI19A1

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1039/d4ta06173j

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Updated at: 2024-12-10 16:56:17 +0900

Published on MDR: 2024-12-11 08:30:20 +0900