DOI > 10.5291/ILL-DATA.5-21-1112

This proposal is publicly available since 05/28/2023

Title

Crystal structure determination by high resolution NPD of thermoelectric sulfides: Cu8+xFe3-xSn2-yS12 (x <= 0.5; y <= 1) and Cu26V2Sn6S32

Abstract

Following the discovery of promising thermoelectric (TE) properties among copper-containing sulfides such as tetrahedrite Cu12Sb4S13, colusite Cu26V2Sn6S32, and bornite Cu5FeS4, we are now focusing on stannoidite Cu8+xFe3-xSn2-yS12 (x <= 0.5; y <= 1) compounds, reaching a ZT of 0.4@650K. In order to draw conclusion on the TE properties of these materials and to explain the anomalous high content of Fe3+ detected by 57Fe Mössbauer spectroscopy and the vacancies on the Sn site suggested by preliminary NPD data, long duration patterns of high resolution NPD data are indispensable. On another hand, an unusual 57Fe Mössbauer spectra was recorded at 4K on Cu8Fe3Sn2S12, suggesting a complex magnetic ordering that seems interesting to investigate. Moreover, we have shown recently that the TE properties of colusite Cu26V2Sn6S32 phase can be strongly increase (ZT = 0.9@673K instead of 0.56@663K) by using an alternative preparation route. Such improvement appears to be related to local stoichiometry element and sites occupancy modifications. Precise crystallographic structure determination by high resolution NPD is now necessary to explain the crystal structure-properties relationships.

Experimental Report

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Data Citation

The recommended format for citing this dataset in a research publication is in the following format:

GUILMEAU Emmanuel; BARBIER Tristan; LEMOINE Pierric; NASSIF Vivian and PARADIS-FORTIN Laura. (2018). Crystal structure determination by high resolution NPD of thermoelectric sulfides: Cu8+xFe3-xSn2-yS12 (x <= 0.5; y <= 1) and Cu26V2Sn6S32. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-21-1112

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Metadata

Experiment Parameters

  • Environment temperature

    2K - 300K
  • Experiment energy

    1.594 Å (& 2.398 Å

Sample Parameters

  • Formula

    • Cu8+xFe3-xSn2-yS12 (x <= 0.5; y <= 1)
    • Cu26V2Sn6S32