Rothballer, Jan ; Bachhuber, Frederik ; Pielnhofer, Florian 
; Schappacher, Falko M. ; Pöttgen, Rainer ; Weihrich, Richard
Alternative Links zum Volltext:DOIVerlag
| Dokumentenart: | Artikel |
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| Titel eines Journals oder einer Zeitschrift: | European Journal of Inorganic Chemistry |
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| Verlag: | WILEY-V C H VERLAG GMBH |
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| Ort der Veröffentlichung: | WEINHEIM |
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| Band: | 2013 |
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| Nummer des Zeitschriftenheftes oder des Kapitels: | 2 |
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| Seitenbereich: | S. 248-255 |
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| Datum: | 2013 |
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| Institutionen: | Chemie und Pharmazie > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
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| Identifikationsnummer: | | Wert | Typ |
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| 10.1002/ejic.201200892 | DOI |
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| Stichwörter / Keywords: | HALF-ANTIPEROVSKITES; ISOMER-SHIFTS; CHALCOGENIDES; TIN; PHASES; BI; NI; TL; Materials science; Semiconductors; Moessbauer spectroscopy; Density functional calculations; Electric field gradient; Indium; Tin; Cobalt; Half antiperovskite |
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| Dewey-Dezimal-Klassifikation: | 500 Naturwissenschaften und Mathematik > 540 Chemie |
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| Status: | Veröffentlicht |
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| Begutachtet: | Ja, diese Version wurde begutachtet |
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| An der Universität Regensburg entstanden: | Ja |
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| Dokumenten-ID: | 62948 |
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Zusammenfassung
The crystallographic and electronic structure of shandite-type InSnCo3S2 was reinvestigated. Single-crystal and powder X-ray diffraction, 119Sn Mossbauer spectroscopy, and DFT studies focused on the relation between the In-Sn ordering and a recently predicted semiconductor-to-metal transition. One aim of the combined experimental and theoretical approach was to show how the occupation of Sn and ...
Zusammenfassung
The crystallographic and electronic structure of shandite-type InSnCo3S2 was reinvestigated. Single-crystal and powder X-ray diffraction, 119Sn Mossbauer spectroscopy, and DFT studies focused on the relation between the In-Sn ordering and a recently predicted semiconductor-to-metal transition. One aim of the combined experimental and theoretical approach was to show how the occupation of Sn and In sites causes structural distortions. The second aim was to point out effects on the electronic structure and the relative stability of structural variants with respect to In-Sn ordering. The interpretation of both X-ray diffraction and Mossbauer spectroscopy data by DFT calculations helped to understand the effects from a nonlocal and a local point of view. This is a starting point of materials design for various applications.
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