Metal Atom Ordering in Thermoelectric Materials

DOI

Preparation of materials Co3-xNixSn2S2 (0 < x < 3) has enabled the effect of electron-doping on the thermoelectric properties of shandites to be investigated. DFT calculations suggest that in the mixed-metal phases, a lowering of energy is achieved through ordering of nickel and cobalt atoms. For example at x = 1, nickel atoms preferentially occupy one in three of the kagome-like layers of the shandite structure. We wish to exploit the Co/Ni contrast afforded by powder neutron diffraction to characterise the metal atom order in Co3-xNixSn2S2 and for the critical compositions x= 1, 2, investigate its temperature dependence. Although Co/Ni ordering does not enlarge the unit cell, simulations indicate that it introduces new reflections into the neutron diffraction pattern and alters the relative intensities of reflections arising from the underlying trigonal sub-cell.

Identifier
DOI https://doi.org/10.5286/ISIS.E.58447219
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/58447219
Provenance
Creator Mr Alex Aziz; Dr Paz Vaqueiro-Rodriguez; Professor Anthony Powell; Mr Panagiotis Mangelis; Dr Ricardo Grau-Crespo; Mr Gabin Guélou; Dr Jesus Prado-Gonjal; Dr Ron Smith
Publisher ISIS Neutron and Muon Source
Publication Year 2018
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences
Temporal Coverage Begin 2015-03-27T00:00:00Z
Temporal Coverage End 2015-03-29T23:00:00Z