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Media type:
E-Article
Title:
Half Antiperovskites VI: On the Substitution Effects in Shandites InxSn2–xCo3S2
Contributor:
Pielnhofer, Florian;
Rothballer, Jan;
Peter, Philipp;
Yan, Wenjie;
Schappacher, Falko M.;
Pöttgen, Rainer;
Weihrich, Richard
Published:
Wiley, 2014
Published in:
Zeitschrift für anorganische und allgemeine Chemie, 640 (2014) 2, Seite 286-294
Language:
English
DOI:
10.1002/zaac.201300547
ISSN:
0044-2313;
1521-3749
Origination:
Footnote:
Description:
AbstractIn the shandite type solid solution InxSn2–xCo3S2the transition from half metal ferromagnetic Sn2Co3S2to the new thermoelectric InSnCo3S2is related toA= In, Sn on different crystallographic sites. Effects and origin of crystal and electronic structure changes induced byA= In are now investigated within the solid solution 0 ≤x≤ 2 including In2Co3S2. Effects are studied from X‐ray data,119Sn Mößbauer spectroscopy, and ab initio calculations. Their origin is explored by DFT modeling on site preference of In and Sn in a supercell, electric field gradients (EFG), spin polarization, band structures, and direct space analyses (ELF, AIM). Indium is found to cause the crystal structure distortion on oneAsite, the electronic structure distortion to the other, as a consequence of inverted anisotropic bonding.