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DOE OSTI · 1281057

Materials Data on SeBr4 by Materials Project

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Abstract

SeBr4 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four SeBr4 clusters. there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are a spread of Se–Br bond distances ranging from 2.40–3.00 Å. In the second Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are three shorter (2.40 Å) and three longer (2.97 Å) Se–Br bond lengths. There are six inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. In the third Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.50+ site, Br+0.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. In the fifth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom.

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36 MATERIALS SCIENCEBr-Secrystal structureSeBr4

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2020-04-29. Materials Data on SeBr4 by Materials Project. https://doi.org/10.17188/1281057

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