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• W2974946220 abstract "Abstract We have performed a detailed structural analysis of several crystals from the Sb 2 Te 3 − x Se x solid solution (with x = 0–1.55) using a combination of single-crystal and powder X-ray diffraction and high-resolution scanning transmission electron microscope imaging combined with energy-dispersive X-ray spectroscopic mapping. The experimental study was supported by quantum-chemical calculations. All compounds crystallize in the rhombohedral tetradymite structure type in which the atoms occupy three symmetrically independent crystallographic sites; the two chalcogenide sites A1 and A2, and the antimony site Sb. They form quintuple A2–Sb–A1–Sb–A2 layers perpendicular to the [001] direction, held together via A2–A2 chalcogenide-chalcogenide interactions. The results of our experimental study show unambiguously, and in agreement with quantum-chemical calculations, a preferred incorporation of selenium into the A2 position inside the layers. An unexpected increase of the van-der-Waals inter-layer distances is observed for low Se contents ( x < 1) and discussed with the help of DFT calculations." @default.
• W2974946220 created "2019-10-03" @default.
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• W2974946220 date "2019-09-27" @default.
• W2974946220 modified "2023-09-25" @default.
• W2974946220 title "Preferred selenium incorporation and unexpected interlayer bonding in the layered structure of Sb₂Te₃₋ <i> _x </i>Se<i> _x </i>" @default.
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• W2974946220 doi "https://doi.org/10.1515/znb-2019-0101" @default.
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