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DOE OSTI · 1675716

Materials Data on Ir(SeBr3)3 by Materials Project

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Abstract

IrSe3Br8Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four IrSe3Br8 clusters. In each IrSe3Br8 cluster, Ir3+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.37–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ir3+ and four Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.03 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Se–Br bond lengths. There are eight inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.

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36 MATERIALS SCIENCEBr-Ir-Secrystal structureIr(SeBr3)3

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2020-04-29. Materials Data on Ir(SeBr3)3 by Materials Project. https://doi.org/10.17188/1675716

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