Half Antiperovskites VI: On the Substitution Effects in Shandites InxSn2–xCo3S212. Issue 2 (9th January 2014)

• Record Type: Journal Article
• Authors: Pielnhofer, Florian; Rothballer, Jan; Peter, Philipp; Yan, Wenjie; Schappacher, Falko M.; Pöttgen, Rainer; Weihrich, Richard
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 640:Issue 2(2014)
• Page Start: 286
• Page End: 294
• Publication Date: 2014-01-09
• Subjects: Structure property relations -- Shandite -- Mößbauer spectroscopy -- Electric field gradients -- Density functional calculations -- Sn2Co3S2; Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201300547
• Languages: English
• ISSNs: 0044-2313

Abstract

Abstract: In the shandite type solid solution In x Sn2– x Co3 S2 the transition from half metal ferromagnetic Sn2 Co3 S2 to the new thermoelectric InSnCo3 S2 is related to A = In, Sn on different crystallographic sites. Effects and origin of crystal and electronic structure changes induced by A = In are now investigated within the solid solution 0 ≤ x ≤ 2 including In2 Co3 S2 . Effects are studied from X‐ray data, 119 Sn 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 one A site, the electronic structure distortion to the other, as a consequence of inverted anisotropic bonding. Abstract :