# Bonding Heterogeneity and Nanoprecipitation on Substituting the Anionic Framework in Mg<sub>3</sub>Sb<sub>2</sub> for p‐Type Zintl Thermoelectrics

https://mdr.nims.go.jp/datasets/386e1465-66e0-4ab0-b155-e4cde95e2fac

## File

- [Small Structures--Bonding Heterogeneity and Nanoprecipitation on Substituting the Anionic Framework in Mg3Sb2 for p-type Zintl Thermoelectrics.pdf](https://mdr.nims.go.jp/filesets/9a49c972-f5fe-4fc1-8d13-4d143ebd6351/download) ([Detail](https://mdr.nims.go.jp/filesets/9a49c972-f5fe-4fc1-8d13-4d143ebd6351.md))

## Id

386e1465-66e0-4ab0-b155-e4cde95e2fac

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-12-09T05:43:01.506645Z

## Updated at

2025-12-09T23:30:28.924390Z

## Published at

2025-12-09T23:23:47.339581Z

## Doi



## First published url

https://doi.org/10.1002/sstr.202400632

## Date published

2025-03-05

## Recorded date published

2025-4

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Bonding Heterogeneity and Nanoprecipitation on Substituting the Anionic Framework
    in Mg<sub>3</sub>Sb<sub>2</sub> for p‐Type Zintl Thermoelectrics
  title_type: original
  lang: en

## Description

- description: Designing zintl compounds with complex crystal structures and large
    unit cells containing heavy elements may inherit bonding heterogeneity-induced
    lattice anharmonicity, leading to intrinsically low thermal conductivity. In this
    work, alloying-induced bonding heterogeneity in the extensively explored α-Mg3(Sb,
    Bi)2 phase due to local atomic ordering, site preferences, and prevailing heterogenous
    interfaces is evaluated in the p-type Mg3(Sb1−2xBixSnx)2-based polyanionic nanocomposites
    for different alloying concentrations. The inherent susceptibility for partial
    phase transition (trigonal → monoclinic) is observed upon alloying, which is driven
    by alterations in bonding patterns, localized distortion, and secondary phase
    formation. At low alloying content (x ≤ 0.05), a trigonal (Sb, Sn) phase is observed,
    while for higher alloying content (x ≥ 0.1), a cubic Mg2Sn nanophase emerges.
    A synergistic reduction in thermal conductivity and enhanced power factor maximize
    the zT ≈ 0.25(±0.05) at 673 K in the optimized p-type Mg3(Sb0.9Bi0.025Sn0.025)2
    nanocomposites. The study highlights bonding heterogeneity-induced structural
    transitions as an inherent challenge, where the dominant role of anionic sites
    becomes pivotal for determining/deriving favorable structural and functional properties
    in Mg3(Sb, Bi)2-based zintl compounds.
  description_type: abstract
  lang: en

## Creator

- name: Nagendra Singh Chauhan
  role: author
  orcid: https://orcid.org/0000-0003-2579-6642
  organization: National Institute for Materials Science
- name: Takao Mori
  role: author
  orcid: https://orcid.org/0000-0003-2682-1846
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Wiley

## Managing organization



## Keyword

- subject: thermoelectric
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Small Structures
  issn: '26884062'
  start_page: 2400632
  end_page: 2400632
  article_number: '2400632'

## Conference



## Related item



## Funding

- identifier: JPMJMI19A1
  funder_name: JST-Mirai Program

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



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## Fileset

- id: 9a49c972-f5fe-4fc1-8d13-4d143ebd6351
  filename: Small Structures--Bonding Heterogeneity and Nanoprecipitation on Substituting
    the Anionic Framework in Mg3Sb2 for p-type Zintl Thermoelectrics.pdf
  content_type: application/pdf
  size: 3358953
  md5: cf74e5abc8ce3783dbe6be4fd08f4705

## Thumbnail

fileset_id: 9a49c972-f5fe-4fc1-8d13-4d143ebd6351
filename: Small Structures--Bonding Heterogeneity and Nanoprecipitation on Substituting
  the Anionic Framework in Mg3Sb2 for p-type Zintl Thermoelectrics.pdf