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• W2074805333 abstract "Abstract The crystallographic and electronic structure of shandite‐type InSnCo 3 S 2 was reinvestigated. Single‐crystal and powder X‐ray diffraction, 119 Sn Mößbauer 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 Mößbauer 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." @default.
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• W2074805333 date "2012-11-21" @default.
• W2074805333 modified "2023-10-14" @default.
• W2074805333 title "Effect of In–Sn Ordering on Semiconducting Properties in InSnCo ₃ S ₂ – X‐ray, ¹¹⁹ Sn Mößbauer Spectroscopy, and DFT Studies" @default.
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• W2074805333 doi "https://doi.org/10.1002/ejic.201200892" @default.
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